PubChemLite - Nsc622356 (C26H18ClN5O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2C(=O)N1/N=C(/C3=CC=CC(=C3)C4=CC=CO4)\N=NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H18ClN5O2/c1-17-28-23-9-3-2-8-22(23)26(33)32(17)31-25(30-29-21-13-11-20(27)12-14-21)19-7-4-6-18(16-19)24-10-5-15-34-24/h2-16H,1H3/b30-29?,31-25-

InChIKey

KAVKTROKNWCJPQ-VKGWNBKZSA-N

Compound name

N-(4-chlorophenyl)imino-3-(furan-2-yl)-N'-(2-methyl-4-oxoquinazolin-3-yl)benzenecarboximidamide

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]+	468.12218	216.5
[M+Na]+	490.10412	226.8
[M-H]-	466.10762	232.4
[M+NH4]+	485.14872	224.5
[M+K]+	506.07806	220.4
[M+H-H2O]+	450.11216	203.0
[M+HCOO]-	512.11310	239.4
[M+CH3COO]-	526.12875	226.7
[M+Na-2H]-	488.08957	221.3
[M]+	467.11435	224.2
[M]-	467.11545	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.12218

216.5

[M+Na]+

490.10412

226.8

[M-H]-

466.10762

232.4

[M+NH4]+

485.14872

224.5

[M+K]+

506.07806

220.4

[M+H-H2O]+

450.11216

203.0

[M+HCOO]-

512.11310

239.4

[M+CH3COO]-

526.12875

226.7

[M+Na-2H]-

488.08957

221.3

[M]+

467.11435

224.2

[M]-

467.11545

224.2

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

Nsc622356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe