PubChemLite - 324566-04-3 (C27H22ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C/4\C5=CC=CC=C5N(C4=O)CC=C)/S2)C

InChI

InChI=1S/C27H22ClN3O4S/c1-4-14-30-19-13-9-7-11-17(19)21(24(30)32)23-25(33)31-22(16-10-6-8-12-18(16)28)20(26(34)35-5-2)15(3)29-27(31)36-23/h4,6-13,22H,1,5,14H2,2-3H3/b23-21-

InChIKey

IYECHNDSEUQVLR-LNVKXUELSA-N

Compound name

ethyl (2Z)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-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]+	520.10918	228.3
[M+Na]+	542.09112	240.7
[M-H]-	518.09462	237.9
[M+NH4]+	537.13572	238.1
[M+K]+	558.06506	232.0
[M+H-H2O]+	502.09916	220.4
[M+HCOO]-	564.10010	236.3
[M+CH3COO]-	578.11575	236.8
[M+Na-2H]-	540.07657	221.1
[M]+	519.10135	238.2
[M]-	519.10245	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.10918

228.3

[M+Na]+

542.09112

240.7

[M-H]-

518.09462

237.9

[M+NH4]+

537.13572

238.1

[M+K]+

558.06506

232.0

[M+H-H2O]+

502.09916

220.4

[M+HCOO]-

564.10010

236.3

[M+CH3COO]-

578.11575

236.8

[M+Na-2H]-

540.07657

221.1

[M]+

519.10135

238.2

[M]-

519.10245

238.2

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

324566-04-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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