PubChemLite - (3z)-5-bromo-1-(1-piperidylmethyl)-3-[[3-(4-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]imino]indolin-2-one (C21H20BrN7OS)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CN2C3=C(C=C(C=C3)Br)/C(=N/N4C(=NNC4=S)C5=CC=NC=C5)/C2=O

InChI

InChI=1S/C21H20BrN7OS/c22-15-4-5-17-16(12-15)18(20(30)28(17)13-27-10-2-1-3-11-27)26-29-19(24-25-21(29)31)14-6-8-23-9-7-14/h4-9,12H,1-3,10-11,13H2,(H,25,31)/b26-18-

InChIKey

OHLCJFUDVBOWBZ-ITYLOYPMSA-N

Compound name

(3Z)-5-bromo-1-(piperidin-1-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]+	498.07063	198.2
[M+Na]+	520.05257	210.2
[M-H]-	496.05607	207.7
[M+NH4]+	515.09717	206.8
[M+K]+	536.02651	195.6
[M+H-H2O]+	480.06061	195.7
[M+HCOO]-	542.06155	207.0
[M+CH3COO]-	556.07720	207.8
[M+Na-2H]-	518.03802	196.4
[M]+	497.06280	214.9
[M]-	497.06390	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.07063

198.2

[M+Na]+

520.05257

210.2

[M-H]-

496.05607

207.7

[M+NH4]+

515.09717

206.8

[M+K]+

536.02651

195.6

[M+H-H2O]+

480.06061

195.7

[M+HCOO]-

542.06155

207.0

[M+CH3COO]-

556.07720

207.8

[M+Na-2H]-

518.03802

196.4

[M]+

497.06280

214.9

[M]-

497.06390

214.9

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-(1-piperidylmethyl)-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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