CID 3058361

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

Structural Information

Molecular Formula
C9H8BrN3O
SMILES
C1=CC2=C(C=C1Br)C(=O)N(C=N2)CN
InChI
InChI=1S/C9H8BrN3O/c10-6-1-2-8-7(3-6)9(14)13(4-11)5-12-8/h1-3,5H,4,11H2
InChIKey
NSMQTWIOLDGMOK-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-6-bromoquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.98508 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.992356 142.7
[M+Na]+ 275.974298 156.3
[M-H]- 251.977804 147.5
[M+NH4]+ 271.018903 161.9
[M+K]+ 291.948238 144.1
[M+H-H2O]+ 235.982340 141.5
[M+HCOO]- 297.983281 162.9
[M+CH3COO]- 311.998931 192.9
[M+Na-2H]- 273.959746 152.3
[M]+ 252.98453142 161.3
[M]- 252.98562858 161.3
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.