PubChemLite - (3z)-5-chloro-1-(morpholinomethyl)-3-[[3-(4-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]imino]indolin-2-one (C20H18ClN7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18ClN7O2S/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

YJCOMZBEQGOIRZ-UQQQWYQISA-N

Compound name

(3Z)-5-chloro-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]+	456.10038	207.2
[M+Na]+	478.08232	217.6
[M-H]-	454.08582	214.7
[M+NH4]+	473.12692	212.2
[M+K]+	494.05626	209.8
[M+H-H2O]+	438.09036	196.4
[M+HCOO]-	500.09130	211.8
[M+CH3COO]-	514.10695	214.5
[M+Na-2H]-	476.06777	202.5
[M]+	455.09255	208.5
[M]-	455.09365	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.10038

207.2

[M+Na]+

478.08232

217.6

[M-H]-

454.08582

214.7

[M+NH4]+

473.12692

212.2

[M+K]+

494.05626

209.8

[M+H-H2O]+

438.09036

196.4

[M+HCOO]-

500.09130

211.8

[M+CH3COO]-

514.10695

214.5

[M+Na-2H]-

476.06777

202.5

[M]+

455.09255

208.5

[M]-

455.09365

208.5

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

(3z)-5-chloro-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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