CID 63885

4(3h)-quinazolinone, 3-(aminomethyl)-6-chloro-, dihydrochloride

Structural Information

Molecular Formula
C9H8ClN3O
SMILES
C1=CC2=C(C=C1Cl)C(=O)N(C=N2)CN
InChI
InChI=1S/C9H8ClN3O/c10-6-1-2-8-7(3-6)9(14)13(4-11)5-12-8/h1-3,5H,4,11H2
InChIKey
BFAOFVLGSARREQ-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-6-chloroquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.03558 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04286 140.6
[M+Na]+ 232.02480 152.5
[M-H]- 208.02830 142.6
[M+NH4]+ 227.06940 158.7
[M+K]+ 247.99874 147.1
[M+H-H2O]+ 192.03284 133.9
[M+HCOO]- 254.03378 158.5
[M+CH3COO]- 268.04943 153.9
[M+Na-2H]- 230.01025 148.8
[M]+ 209.03503 142.5
[M]- 209.03613 142.5
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.