PubChemLite - 612079-94-4 (C26H22N2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H22N2O7S/c1-14-20(25(32)35-4)21(16-9-11-18(12-10-16)24(31)34-3)28-22(29)19(36-26(28)27-14)13-15-5-7-17(8-6-15)23(30)33-2/h5-13,21H,1-4H3/b19-13-

InChIKey

RPYOQSQAINUUEA-UYRXBGFRSA-N

Compound name

methyl (2Z)-5-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-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]+	507.12206	219.2
[M+Na]+	529.10400	227.8
[M-H]-	505.10750	228.5
[M+NH4]+	524.14860	226.2
[M+K]+	545.07794	223.7
[M+H-H2O]+	489.11204	209.8
[M+HCOO]-	551.11298	232.6
[M+CH3COO]-	565.12863	239.9
[M+Na-2H]-	527.08945	214.9
[M]+	506.11423	229.6
[M]-	506.11533	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.12206

219.2

[M+Na]+

529.10400

227.8

[M-H]-

505.10750

228.5

[M+NH4]+

524.14860

226.2

[M+K]+

545.07794

223.7

[M+H-H2O]+

489.11204

209.8

[M+HCOO]-

551.11298

232.6

[M+CH3COO]-

565.12863

239.9

[M+Na-2H]-

527.08945

214.9

[M]+

506.11423

229.6

[M]-

506.11533

229.6

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

612079-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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