PubChemLite - 618077-01-3 (C18H19BrN2O5S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H19BrN2O5S3/c1-2-3-4-7-20-13-6-5-11(19)10-12(13)14(16(20)22)15-17(23)21(18(27)28-15)8-9-29(24,25)26/h5-6,10H,2-4,7-9H2,1H3,(H,24,25,26)/b15-14-

InChIKey

DCWYCQWYTJZHLC-PFONDFGASA-N

Compound name

2-[(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

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]+	518.97118	190.9
[M+Na]+	540.95312	203.8
[M-H]-	516.95662	196.6
[M+NH4]+	535.99772	204.4
[M+K]+	556.92706	188.4
[M+H-H2O]+	500.96116	194.1
[M+HCOO]-	562.96210	191.6
[M+CH3COO]-	576.97775	228.7
[M+Na-2H]-	538.93857	189.8
[M]+	517.96335	213.1
[M]-	517.96445	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.97118

190.9

[M+Na]+

540.95312

203.8

[M-H]-

516.95662

196.6

[M+NH4]+

535.99772

204.4

[M+K]+

556.92706

188.4

[M+H-H2O]+

500.96116

194.1

[M+HCOO]-

562.96210

191.6

[M+CH3COO]-

576.97775

228.7

[M+Na-2H]-

538.93857

189.8

[M]+

517.96335

213.1

[M]-

517.96445

213.1

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

618077-01-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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