PubChemLite - 617697-89-9 (C20H14BrClN2O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=CC=C4Cl)/C1=O

InChI

InChI=1S/C20H14BrClN2O2S2/c1-2-23-15-8-7-12(21)9-13(15)16(18(23)25)17-19(26)24(20(27)28-17)10-11-5-3-4-6-14(11)22/h3-9H,2,10H2,1H3/b17-16-

InChIKey

IAHTZMZUUOJIRN-MSUUIHNZSA-N

Compound name

(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(2-chlorophenyl)methyl]-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]+	492.94414	194.1
[M+Na]+	514.92608	210.4
[M-H]-	490.92958	206.1
[M+NH4]+	509.97068	210.8
[M+K]+	530.90002	194.7
[M+H-H2O]+	474.93412	196.5
[M+HCOO]-	536.93506	198.3
[M+CH3COO]-	550.95071	206.7
[M+Na-2H]-	512.91153	189.7
[M]+	491.93631	217.4
[M]-	491.93741	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.94414

194.1

[M+Na]+

514.92608

210.4

[M-H]-

490.92958

206.1

[M+NH4]+

509.97068

210.8

[M+K]+

530.90002

194.7

[M+H-H2O]+

474.93412

196.5

[M+HCOO]-

536.93506

198.3

[M+CH3COO]-

550.95071

206.7

[M+Na-2H]-

512.91153

189.7

[M]+

491.93631

217.4

[M]-

491.93741

217.4

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

617697-89-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe