PubChemLite - 312937-49-8 (C27H24ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OCC)C5=CC=C(C=C5)Cl)/C1=O

InChI

InChI=1S/C27H24ClN3O4S/c1-4-14-30-19-9-7-6-8-18(19)21(24(30)32)23-25(33)31-22(16-10-12-17(28)13-11-16)20(26(34)35-5-2)15(3)29-27(31)36-23/h6-13,22H,4-5,14H2,1-3H3/b23-21-

InChIKey

COBWFSWXDCAOBO-LNVKXUELSA-N

Compound name

ethyl (2Z)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-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]+	522.12488	228.7
[M+Na]+	544.10682	240.7
[M-H]-	520.11032	238.2
[M+NH4]+	539.15142	238.5
[M+K]+	560.08076	232.6
[M+H-H2O]+	504.11486	220.6
[M+HCOO]-	566.11580	236.4
[M+CH3COO]-	580.13145	237.1
[M+Na-2H]-	542.09227	221.5
[M]+	521.11705	239.2
[M]-	521.11815	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.12488

228.7

[M+Na]+

544.10682

240.7

[M-H]-

520.11032

238.2

[M+NH4]+

539.15142

238.5

[M+K]+

560.08076

232.6

[M+H-H2O]+

504.11486

220.6

[M+HCOO]-

566.11580

236.4

[M+CH3COO]-

580.13145

237.1

[M+Na-2H]-

542.09227

221.5

[M]+

521.11705

239.2

[M]-

521.11815

239.2

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

312937-49-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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