CID 135475089

179912-34-6

Structural Information

Molecular Formula
C10H6BrN3O
SMILES
C1=CC2=C(C=C1Br)C(=O)NC(=N2)CC#N
InChI
InChI=1S/C10H6BrN3O/c11-6-1-2-8-7(5-6)10(15)14-9(13-8)3-4-12/h1-2,5H,3H2,(H,13,14,15)
InChIKey
SGSPRKJTAXCQDE-UHFFFAOYSA-N
Compound name
2-(6-bromo-4-oxo-3H-quinazolin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.96942 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.97670 143.6
[M+Na]+ 285.95864 158.7
[M-H]- 261.96214 145.2
[M+NH4]+ 281.00324 160.0
[M+K]+ 301.93258 145.1
[M+H-H2O]+ 245.96668 136.0
[M+HCOO]- 307.96762 160.5
[M+CH3COO]- 321.98327 156.2
[M+Na-2H]- 283.94409 152.0
[M]+ 262.96887 155.3
[M]- 262.96997 155.3
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.