PubChemLite - 618077-51-3 (C24H31BrN2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC(CC)CCCC)/C1=O

InChI

InChI=1S/C24H31BrN2O2S2/c1-4-7-9-13-26-19-12-11-17(25)14-18(19)20(22(26)28)21-23(29)27(24(30)31-21)15-16(6-3)10-8-5-2/h11-12,14,16H,4-10,13,15H2,1-3H3/b21-20-

InChIKey

CWMRXFYPOVEAJT-MRCUWXFGSA-N

Compound name

(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	523.10828	206.2
[M+Na]+	545.09022	217.6
[M-H]-	521.09372	213.4
[M+NH4]+	540.13482	220.7
[M+K]+	561.06416	202.3
[M+H-H2O]+	505.09826	207.2
[M+HCOO]-	567.09920	210.8
[M+CH3COO]-	581.11485	238.3
[M+Na-2H]-	543.07567	198.5
[M]+	522.10045	230.0
[M]-	522.10155	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.10828

206.2

[M+Na]+

545.09022

217.6

[M-H]-

521.09372

213.4

[M+NH4]+

540.13482

220.7

[M+K]+

561.06416

202.3

[M+H-H2O]+

505.09826

207.2

[M+HCOO]-

567.09920

210.8

[M+CH3COO]-

581.11485

238.3

[M+Na-2H]-

543.07567

198.5

[M]+

522.10045

230.0

[M]-

522.10155

230.0

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

618077-51-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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