PubChemLite - 477329-18-3 (C25H21FN2O3S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC=C(C=C4)F)SC5=C3CCCC5

InChI

InChI=1S/C25H21FN2O3S2/c1-31-18-12-10-17(11-13-18)28-24(30)22-19-4-2-3-5-21(19)33-23(22)27-25(28)32-14-20(29)15-6-8-16(26)9-7-15/h6-13H,2-5,14H2,1H3

InChIKey

AOVKBJRWSDNQGE-UHFFFAOYSA-N

Compound name

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

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]+	481.10503	209.9
[M+Na]+	503.08697	220.1
[M-H]-	479.09047	217.4
[M+NH4]+	498.13157	219.7
[M+K]+	519.06091	211.9
[M+H-H2O]+	463.09501	200.7
[M+HCOO]-	525.09595	217.2
[M+CH3COO]-	539.11160	218.0
[M+Na-2H]-	501.07242	208.5
[M]+	480.09720	215.4
[M]-	480.09830	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.10503

209.9

[M+Na]+

503.08697

220.1

[M-H]-

479.09047

217.4

[M+NH4]+

498.13157

219.7

[M+K]+

519.06091

211.9

[M+H-H2O]+

463.09501

200.7

[M+HCOO]-

525.09595

217.2

[M+CH3COO]-

539.11160

218.0

[M+Na-2H]-

501.07242

208.5

[M]+

480.09720

215.4

[M]-

480.09830

215.4

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

477329-18-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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