PubChemLite - Schembl9663688 (C31H30Cl2N8O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)N3C=NNC3=O)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl

InChI

InChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42)

InChIKey

FBAPZOQKYAPBHI-UHFFFAOYSA-N

Compound name

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-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]+	649.18398	234.1
[M+Na]+	671.16592	240.6
[M-H]-	647.16942	245.5
[M+NH4]+	666.21052	227.9
[M+K]+	687.13986	234.7
[M+H-H2O]+	631.17396	217.0
[M+HCOO]-	693.17490	232.0
[M+CH3COO]-	707.19055	237.2
[M+Na-2H]-	669.15137	224.1
[M]+	648.17615	236.4
[M]-	648.17725	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.18398

234.1

[M+Na]+

671.16592

240.6

[M-H]-

647.16942

245.5

[M+NH4]+

666.21052

227.9

[M+K]+

687.13986

234.7

[M+H-H2O]+

631.17396

217.0

[M+HCOO]-

693.17490

232.0

[M+CH3COO]-

707.19055

237.2

[M+Na-2H]-

669.15137

224.1

[M]+

648.17615

236.4

[M]-

648.17725

236.4

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

Schembl9663688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe