PubChemLite - Schembl4116517 (C29H24BrN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC(=CC=C6)Br

InChI

InChI=1S/C29H24BrN3O2/c30-22-6-4-5-18(16-22)24-12-9-19-15-20(10-13-25(19)31-24)28-32-26-17-21(29(34)35)11-14-27(26)33(28)23-7-2-1-3-8-23/h4-6,9-17,23H,1-3,7-8H2,(H,34,35)

InChIKey

KELGWUIBQVUSJM-UHFFFAOYSA-N

Compound name

2-[2-(3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

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]+	526.11244	223.8
[M+Na]+	548.09438	232.1
[M-H]-	524.09788	234.6
[M+NH4]+	543.13898	231.4
[M+K]+	564.06832	218.4
[M+H-H2O]+	508.10242	218.6
[M+HCOO]-	570.10336	234.1
[M+CH3COO]-	584.11901	231.4
[M+Na-2H]-	546.07983	223.3
[M]+	525.10461	239.1
[M]-	525.10571	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.11244

223.8

[M+Na]+

548.09438

232.1

[M-H]-

524.09788

234.6

[M+NH4]+

543.13898

231.4

[M+K]+

564.06832

218.4

[M+H-H2O]+

508.10242

218.6

[M+HCOO]-

570.10336

234.1

[M+CH3COO]-

584.11901

231.4

[M+Na-2H]-

546.07983

223.3

[M]+

525.10461

239.1

[M]-

525.10571

239.1

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

Schembl4116517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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