PubChemLite - 618072-26-7 (C23H22N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C\2/C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCCOC)C4=CC=CS4

InChI

InChI=1S/C23H22N2O4S2/c1-14-6-8-16(9-7-14)13-18-21(26)25-20(17-5-4-12-30-17)19(15(2)24-23(25)31-18)22(27)29-11-10-28-3/h4-9,12-13,20H,10-11H2,1-3H3/b18-13-

InChIKey

JFZFRMFQXHKPAN-AQTBWJFISA-N

Compound name

2-methoxyethyl (2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	455.10938	208.8
[M+Na]+	477.09132	221.0
[M-H]-	453.09482	218.9
[M+NH4]+	472.13592	221.4
[M+K]+	493.06526	214.1
[M+H-H2O]+	437.09936	202.2
[M+HCOO]-	499.10030	222.1
[M+CH3COO]-	513.11595	219.2
[M+Na-2H]-	475.07677	204.4
[M]+	454.10155	220.1
[M]-	454.10265	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.10938

208.8

[M+Na]+

477.09132

221.0

[M-H]-

453.09482

218.9

[M+NH4]+

472.13592

221.4

[M+K]+

493.06526

214.1

[M+H-H2O]+

437.09936

202.2

[M+HCOO]-

499.10030

222.1

[M+CH3COO]-

513.11595

219.2

[M+Na-2H]-

475.07677

204.4

[M]+

454.10155

220.1

[M]-

454.10265

220.1

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

618072-26-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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