CID 2756839

3-(3-bromophenyl)-3-oxopropanenitrile

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

122
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 137.3
[M+Na]+ 245.95251 150.8
[M-H]- 221.95601 142.0
[M+NH4]+ 240.99711 156.9
[M+K]+ 261.92645 139.2
[M+H-H2O]+ 205.96055 130.7
[M+HCOO]- 267.96149 157.5
[M+CH3COO]- 281.97714 197.4
[M+Na-2H]- 243.93796 144.1
[M]+ 222.96274 149.4
[M]- 222.96384 149.4
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

patents stripe