PubChemLite - 609795-00-8 (C22H18N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/C3=CC=CO3)/SC2=N1)C4=CC=C(C=C4)C(=O)OC)C(=O)OC

InChI

InChI=1S/C22H18N2O6S/c1-12-17(21(27)29-3)18(13-6-8-14(9-7-13)20(26)28-2)24-19(25)16(31-22(24)23-12)11-15-5-4-10-30-15/h4-11,18H,1-3H3/b16-11-

InChIKey

UMPBOSVMJAMGIS-WJDWOHSUSA-N

Compound name

methyl (2Z)-2-(furan-2-ylmethylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-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]+	439.09584	203.0
[M+Na]+	461.07778	214.8
[M-H]-	437.08128	214.6
[M+NH4]+	456.12238	214.1
[M+K]+	477.05172	211.5
[M+H-H2O]+	421.08582	196.0
[M+HCOO]-	483.08676	220.4
[M+CH3COO]-	497.10241	225.0
[M+Na-2H]-	459.06323	199.9
[M]+	438.08801	214.8
[M]-	438.08911	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.09584

203.0

[M+Na]+

461.07778

214.8

[M-H]-

437.08128

214.6

[M+NH4]+

456.12238

214.1

[M+K]+

477.05172

211.5

[M+H-H2O]+

421.08582

196.0

[M+HCOO]-

483.08676

220.4

[M+CH3COO]-

497.10241

225.0

[M+Na-2H]-

459.06323

199.9

[M]+

438.08801

214.8

[M]-

438.08911

214.8

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

609795-00-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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