PubChemLite - [1]benzothieno[2,3-d]pyrimidin-4-amine, n-[4-[4,5-dihydro-5-(4-nitrophenyl)-3-isoxazolyl]phenyl]-5,6,7,8-tetrahydro-2-methyl- (C26H23N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C2C3=C(CCCC3)SC2=N1)NC4=CC=C(C=C4)C5=NOC(C5)C6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C26H23N5O3S/c1-15-27-25(24-20-4-2-3-5-23(20)35-26(24)28-15)29-18-10-6-16(7-11-18)21-14-22(34-30-21)17-8-12-19(13-9-17)31(32)33/h6-13,22H,2-5,14H2,1H3,(H,27,28,29)

InChIKey

LVKLYIXYYKGBEZ-UHFFFAOYSA-N

Compound name

2-methyl-N-[4-[5-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	486.15944	209.1
[M+Na]+	508.14138	214.9
[M-H]-	484.14488	221.1
[M+NH4]+	503.18598	215.4
[M+K]+	524.11532	204.9
[M+H-H2O]+	468.14942	203.2
[M+HCOO]-	530.15036	222.5
[M+CH3COO]-	544.16601	233.1
[M+Na-2H]-	506.12683	211.5
[M]+	485.15161	209.0
[M]-	485.15271	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.15944

209.1

[M+Na]+

508.14138

214.9

[M-H]-

484.14488

221.1

[M+NH4]+

503.18598

215.4

[M+K]+

524.11532

204.9

[M+H-H2O]+

468.14942

203.2

[M+HCOO]-

530.15036

222.5

[M+CH3COO]-

544.16601

233.1

[M+Na-2H]-

506.12683

211.5

[M]+

485.15161

209.0

[M]-

485.15271

209.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[1]benzothieno[2,3-d]pyrimidin-4-amine, n-[4-[4,5-dihydro-5-(4-nitrophenyl)-3-isoxazolyl]phenyl]-5,6,7,8-tetrahydro-2-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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