CID 63891

4(3h)-quinazolinone, 3-(((4-chlorophenyl)amino)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C15H12ClN3O
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)CNC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H12ClN3O/c16-11-5-7-12(8-6-11)17-9-19-10-18-14-4-2-1-3-13(14)15(19)20/h1-8,10,17H,9H2
InChIKey
BAGRWFJHTKHLNB-UHFFFAOYSA-N
Compound name
3-[(4-chloroanilino)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0669 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07418 162.0
[M+Na]+ 308.05612 172.5
[M-H]- 284.05962 167.0
[M+NH4]+ 303.10072 176.6
[M+K]+ 324.03006 165.4
[M+H-H2O]+ 268.06416 152.8
[M+HCOO]- 330.06510 179.8
[M+CH3COO]- 344.08075 173.8
[M+Na-2H]- 306.04157 170.5
[M]+ 285.06635 164.5
[M]- 285.06745 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.