PubChemLite - 21696-21-9 (C26H23ClN6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23ClN6O2/c27-22-20(25(34)32-18-8-4-16(5-9-18)23-28-12-13-29-23)2-1-3-21(22)26(35)33-19-10-6-17(7-11-19)24-30-14-15-31-24/h1-11H,12-15H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35)

InChIKey

NCAYAGIIEDOYCS-UHFFFAOYSA-N

Compound name

2-chloro-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-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]+	487.16438	209.4
[M+Na]+	509.14632	213.0
[M-H]-	485.14982	217.9
[M+NH4]+	504.19092	212.4
[M+K]+	525.12026	204.2
[M+H-H2O]+	469.15436	196.9
[M+HCOO]-	531.15530	220.1
[M+CH3COO]-	545.17095	214.9
[M+Na-2H]-	507.13177	206.5
[M]+	486.15655	205.2
[M]-	486.15765	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.16438

209.4

[M+Na]+

509.14632

213.0

[M-H]-

485.14982

217.9

[M+NH4]+

504.19092

212.4

[M+K]+

525.12026

204.2

[M+H-H2O]+

469.15436

196.9

[M+HCOO]-

531.15530

220.1

[M+CH3COO]-

545.17095

214.9

[M+Na-2H]-

507.13177

206.5

[M]+

486.15655

205.2

[M]-

486.15765

205.2

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

21696-21-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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