CID 63569

75159-33-0

Structural Information

Molecular Formula
C9H7Br2N3O
SMILES
C1=C(C=C(C2=C1C(=O)N(C=N2)CN)Br)Br
InChI
InChI=1S/C9H7Br2N3O/c10-5-1-6-8(7(11)2-5)13-4-14(3-12)9(6)15/h1-2,4H,3,12H2
InChIKey
NBQGDCCOJFMYQN-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-6,8-dibromoquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.8956 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.90288 141.2
[M+Na]+ 353.88482 153.6
[M-H]- 329.88832 146.8
[M+NH4]+ 348.92942 158.1
[M+K]+ 369.85876 137.5
[M+H-H2O]+ 313.89286 148.2
[M+HCOO]- 375.89380 156.3
[M+CH3COO]- 389.90945 209.7
[M+Na-2H]- 351.87027 149.7
[M]+ 330.89505 175.4
[M]- 330.89615 175.4
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.