CID 63881

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

Structural Information

Molecular Formula
C16H15ClN4O
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)CNCNC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H15ClN4O/c17-12-5-7-13(8-6-12)19-9-18-10-21-11-20-15-4-2-1-3-14(15)16(21)22/h1-8,11,18-19H,9-10H2
InChIKey
ZAAKVJOUDROZNM-UHFFFAOYSA-N
Compound name
3-[[(4-chloroanilino)methylamino]methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.09344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10072 169.7
[M+Na]+ 337.08266 178.8
[M-H]- 313.08616 174.4
[M+NH4]+ 332.12726 182.7
[M+K]+ 353.05660 171.5
[M+H-H2O]+ 297.09070 160.1
[M+HCOO]- 359.09164 188.2
[M+CH3COO]- 373.10729 180.5
[M+Na-2H]- 335.06811 178.3
[M]+ 314.09289 171.9
[M]- 314.09399 171.9
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.