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]+ 253.99236 142.7
[M+Na]+ 275.97430 156.3
[M-H]- 251.97780 147.5
[M+NH4]+ 271.01890 161.9
[M+K]+ 291.94824 144.1
[M+H-H2O]+ 235.98234 141.5
[M+HCOO]- 297.98328 162.9
[M+CH3COO]- 311.99893 192.9
[M+Na-2H]- 273.95975 152.3
[M]+ 252.98453 161.3
[M]- 252.98563 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.