PubChemLite - Brn 5173724 (C25H23ClN6O)

Structural Information

Molecular Formula

SMILES

CCC1=NC2=CC=CC=C2C(=O)N1/N=C(/C3=CC=C(C=C3)N(C)C)\N=NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H23ClN6O/c1-4-23-27-22-8-6-5-7-21(22)25(33)32(23)30-24(17-9-15-20(16-10-17)31(2)3)29-28-19-13-11-18(26)12-14-19/h5-16H,4H2,1-3H3/b29-28?,30-24-

InChIKey

CKWUIGZKSXOBKG-CBTWDDLFSA-N

Compound name

N-(4-chlorophenyl)imino-4-(dimethylamino)-N'-(2-ethyl-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]+	459.16948	214.5
[M+Na]+	481.15142	222.4
[M-H]-	457.15492	227.1
[M+NH4]+	476.19602	223.2
[M+K]+	497.12536	216.4
[M+H-H2O]+	441.15946	200.8
[M+HCOO]-	503.16040	237.0
[M+CH3COO]-	517.17605	223.8
[M+Na-2H]-	479.13687	219.6
[M]+	458.16165	221.0
[M]-	458.16275	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16948

214.5

[M+Na]+

481.15142

222.4

[M-H]-

457.15492

227.1

[M+NH4]+

476.19602

223.2

[M+K]+

497.12536

216.4

[M+H-H2O]+

441.15946

200.8

[M+HCOO]-

503.16040

237.0

[M+CH3COO]-

517.17605

223.8

[M+Na-2H]-

479.13687

219.6

[M]+

458.16165

221.0

[M]-

458.16275

221.0

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

Brn 5173724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe