CID 2756839

3-bromobenzoylacetonitrile

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C1=CC(=CC(=C1)Br)C(=O)CC#N
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey
VBFNSHGLANEMRM-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

222.96329 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97057 139.2
[M+Na]+ 245.95251 143.3
[M+NH4]+ 240.99711 141.5
[M+K]+ 261.92645 139.9
[M-H]- 221.95601 133.7
[M+Na-2H]- 243.93796 141.2
[M]+ 222.96274 136.5
[M]- 222.96384 136.5
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

patents stripe