PubChemLite - 1h-isoindole-1,3(2h)-dione, 2-[2-(2,3-dihydro-5-phenyl-2-thioxo[1,2,4]triazolo[1,5-c]quinazolin-9-yl)ethyl]- (C25H17N5O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)CCN4C(=O)C5=CC=CC=C5C4=O)C6=NC(=S)NN26

InChI

InChI=1S/C25H17N5O2S/c31-23-17-8-4-5-9-18(17)24(32)29(23)13-12-15-10-11-20-19(14-15)22-27-25(33)28-30(22)21(26-20)16-6-2-1-3-7-16/h1-11,14H,12-13H2,(H,28,33)

InChIKey

GMNQUBCYJSXWJZ-UHFFFAOYSA-N

Compound name

2-[2-(5-phenyl-2-sulfanylidene-3H-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)ethyl]isoindole-1,3-dione

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]+	452.11758	209.6
[M+Na]+	474.09952	223.1
[M-H]-	450.10302	216.6
[M+NH4]+	469.14412	218.6
[M+K]+	490.07346	212.8
[M+H-H2O]+	434.10756	200.2
[M+HCOO]-	496.10850	220.4
[M+CH3COO]-	510.12415	218.2
[M+Na-2H]-	472.08497	208.4
[M]+	451.10975	214.5
[M]-	451.11085	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.11758

209.6

[M+Na]+

474.09952

223.1

[M-H]-

450.10302

216.6

[M+NH4]+

469.14412

218.6

[M+K]+

490.07346

212.8

[M+H-H2O]+

434.10756

200.2

[M+HCOO]-

496.10850

220.4

[M+CH3COO]-

510.12415

218.2

[M+Na-2H]-

472.08497

208.4

[M]+

451.10975

214.5

[M]-

451.11085

214.5

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

1h-isoindole-1,3(2h)-dione, 2-[2-(2,3-dihydro-5-phenyl-2-thioxo[1,2,4]triazolo[1,5-c]quinazolin-9-yl)ethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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