PubChemLite - 617697-76-4 (C20H14BrFN2O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)/C1=O

InChI

InChI=1S/C20H14BrFN2O2S2/c1-2-23-15-8-5-12(21)9-14(15)16(18(23)25)17-19(26)24(20(27)28-17)10-11-3-6-13(22)7-4-11/h3-9H,2,10H2,1H3/b17-16-

InChIKey

GMERYKCHYREAAK-MSUUIHNZSA-N

Compound name

(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(4-fluorophenyl)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]+	476.97368	190.4
[M+Na]+	498.95562	206.0
[M-H]-	474.95912	200.9
[M+NH4]+	494.00022	206.7
[M+K]+	514.92956	190.9
[M+H-H2O]+	458.96366	191.4
[M+HCOO]-	520.96460	198.0
[M+CH3COO]-	534.98025	202.8
[M+Na-2H]-	496.94107	185.7
[M]+	475.96585	211.2
[M]-	475.96695	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.97368

190.4

[M+Na]+

498.95562

206.0

[M-H]-

474.95912

200.9

[M+NH4]+

494.00022

206.7

[M+K]+

514.92956

190.9

[M+H-H2O]+

458.96366

191.4

[M+HCOO]-

520.96460

198.0

[M+CH3COO]-

534.98025

202.8

[M+Na-2H]-

496.94107

185.7

[M]+

475.96585

211.2

[M]-

475.96695

211.2

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

617697-76-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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