PubChemLite - (3z)-5-bromo-1-(morpholinomethyl)-3-[[3-(4-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]imino]indolin-2-one (C20H18BrN7O2S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CN2C3=C(C=C(C=C3)Br)/C(=N/N4C(=NNC4=S)C5=CC=NC=C5)/C2=O

InChI

InChI=1S/C20H18BrN7O2S/c21-14-1-2-16-15(11-14)17(19(29)27(16)12-26-7-9-30-10-8-26)25-28-18(23-24-20(28)31)13-3-5-22-6-4-13/h1-6,11H,7-10,12H2,(H,24,31)/b25-17-

InChIKey

JWAMOIUIUFLHAU-UQQQWYQISA-N

Compound name

(3Z)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-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]+	500.04988	197.3
[M+Na]+	522.03182	209.7
[M-H]-	498.03532	207.5
[M+NH4]+	517.07642	204.5
[M+K]+	538.00576	196.7
[M+H-H2O]+	482.03986	195.2
[M+HCOO]-	544.04080	205.8
[M+CH3COO]-	558.05645	207.2
[M+Na-2H]-	520.01727	195.9
[M]+	499.04205	215.4
[M]-	499.04315	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.04988

197.3

[M+Na]+

522.03182

209.7

[M-H]-

498.03532

207.5

[M+NH4]+

517.07642

204.5

[M+K]+

538.00576

196.7

[M+H-H2O]+

482.03986

195.2

[M+HCOO]-

544.04080

205.8

[M+CH3COO]-

558.05645

207.2

[M+Na-2H]-

520.01727

195.9

[M]+

499.04205

215.4

[M]-

499.04315

215.4

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

(3z)-5-bromo-1-(morpholinomethyl)-3-[[3-(4-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]imino]indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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