PubChemLite - 76195-72-7 (C31H26ClN3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN(C(C2)C3=C(NC4=CC=CC=C43)C5=CC=C(C=C5)OC)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C31H26ClN3O2/c1-36-24-14-10-20(11-15-24)28-19-29(35(34-28)23-7-5-6-22(32)18-23)30-26-8-3-4-9-27(26)33-31(30)21-12-16-25(37-2)17-13-21/h3-18,29,33H,19H2,1-2H3

InChIKey

LBNJBNYLTAHQAP-UHFFFAOYSA-N

Compound name

3-[2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-(4-methoxyphenyl)-1H-indole

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]+	508.17864	225.5
[M+Na]+	530.16058	234.9
[M-H]-	506.16408	237.8
[M+NH4]+	525.20518	231.9
[M+K]+	546.13452	225.0
[M+H-H2O]+	490.16862	212.4
[M+HCOO]-	552.16956	238.4
[M+CH3COO]-	566.18521	233.1
[M+Na-2H]-	528.14603	221.3
[M]+	507.17081	229.9
[M]-	507.17191	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.17864

225.5

[M+Na]+

530.16058

234.9

[M-H]-

506.16408

237.8

[M+NH4]+

525.20518

231.9

[M+K]+

546.13452

225.0

[M+H-H2O]+

490.16862

212.4

[M+HCOO]-

552.16956

238.4

[M+CH3COO]-

566.18521

233.1

[M+Na-2H]-

528.14603

221.3

[M]+

507.17081

229.9

[M]-

507.17191

229.9

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

76195-72-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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