PubChemLite - Nsc61610 (C34H24N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=N2)C3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC(=C5)C6=NC7=CC=CC=C7N6

InChI

InChI=1S/C34H24N6O2/c41-33(35-25-9-5-7-23(19-25)31-37-27-11-1-2-12-28(27)38-31)21-15-17-22(18-16-21)34(42)36-26-10-6-8-24(20-26)32-39-29-13-3-4-14-30(29)40-32/h1-20H,(H,35,41)(H,36,42)(H,37,38)(H,39,40)

InChIKey

WSXIJTIFOWCMIQ-UHFFFAOYSA-N

Compound name

1-N,4-N-bis[3-(1H-benzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

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]+	549.20332	219.9
[M+Na]+	571.18526	225.7
[M-H]-	547.18876	231.4
[M+NH4]+	566.22986	221.2
[M+K]+	587.15920	215.8
[M+H-H2O]+	531.19330	207.2
[M+HCOO]-	593.19424	236.4
[M+CH3COO]-	607.20989	225.6
[M+Na-2H]-	569.17071	222.6
[M]+	548.19549	219.0
[M]-	548.19659	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.20332

219.9

[M+Na]+

571.18526

225.7

[M-H]-

547.18876

231.4

[M+NH4]+

566.22986

221.2

[M+K]+

587.15920

215.8

[M+H-H2O]+

531.19330

207.2

[M+HCOO]-

593.19424

236.4

[M+CH3COO]-

607.20989

225.6

[M+Na-2H]-

569.17071

222.6

[M]+

548.19549

219.0

[M]-

548.19659

219.0

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

Nsc61610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe