PubChemLite - 1-(piperidinomethyl)-3[3'-(4''-pyridyl)-5'-mercapto-1',2',4'-triazol-2'-yl]iminoisatin (C21H21N7OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21N7OS/c29-20-18(25-28-19(23-24-21(28)30)15-8-10-22-11-9-15)16-6-2-3-7-17(16)27(20)14-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-14H2,(H,24,30)/b25-18-

InChIKey

IJILDXJVRDOVRQ-BWAHOGKJSA-N

Compound name

(3Z)-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]+	420.16011	199.6
[M+Na]+	442.14205	208.4
[M-H]-	418.14555	206.3
[M+NH4]+	437.18665	206.4
[M+K]+	458.11599	199.6
[M+H-H2O]+	402.15009	188.5
[M+HCOO]-	464.15103	209.4
[M+CH3COO]-	478.16668	206.9
[M+Na-2H]-	440.12750	195.8
[M]+	419.15228	197.3
[M]-	419.15338	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16011

199.6

[M+Na]+

442.14205

208.4

[M-H]-

418.14555

206.3

[M+NH4]+

437.18665

206.4

[M+K]+

458.11599

199.6

[M+H-H2O]+

402.15009

188.5

[M+HCOO]-

464.15103

209.4

[M+CH3COO]-

478.16668

206.9

[M+Na-2H]-

440.12750

195.8

[M]+

419.15228

197.3

[M]-

419.15338

197.3

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

1-(piperidinomethyl)-3[3'-(4''-pyridyl)-5'-mercapto-1',2',4'-triazol-2'-yl]iminoisatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe