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]+ 210.042856 140.6
[M+Na]+ 232.024798 152.5
[M-H]- 208.028304 142.6
[M+NH4]+ 227.069403 158.7
[M+K]+ 247.998738 147.1
[M+H-H2O]+ 192.032840 133.9
[M+HCOO]- 254.033781 158.5
[M+CH3COO]- 268.049431 153.9
[M+Na-2H]- 230.010246 148.8
[M]+ 209.03503142 142.5
[M]- 209.03612858 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.