PubChemLite - Nsc63678 (C26H23BrN6O2)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCN5)Br

InChI

InChI=1S/C26H23BrN6O2/c27-22-15-18(25(34)32-19-6-1-16(2-7-19)23-28-11-12-29-23)5-10-21(22)26(35)33-20-8-3-17(4-9-20)24-30-13-14-31-24/h1-10,15H,11-14H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35)

InChIKey

BHRACASZCXWEOW-UHFFFAOYSA-N

Compound name

2-bromo-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-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]+	531.11385	210.6
[M+Na]+	553.09579	215.4
[M-H]-	529.09929	221.3
[M+NH4]+	548.14039	215.3
[M+K]+	569.06973	201.7
[M+H-H2O]+	513.10383	205.6
[M+HCOO]-	575.10477	224.0
[M+CH3COO]-	589.12042	217.7
[M+Na-2H]-	551.08124	209.3
[M]+	530.10602	222.5
[M]-	530.10712	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.11385

210.6

[M+Na]+

553.09579

215.4

[M-H]-

529.09929

221.3

[M+NH4]+

548.14039

215.3

[M+K]+

569.06973

201.7

[M+H-H2O]+

513.10383

205.6

[M+HCOO]-

575.10477

224.0

[M+CH3COO]-

589.12042

217.7

[M+Na-2H]-

551.08124

209.3

[M]+

530.10602

222.5

[M]-

530.10712

222.5

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

Nsc63678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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