CID 10704334

3-(2-bromophenyl)-3-oxopropanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

222.96329 Da
Monoisotopic Mass

2.2
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

literature stripe

Patent stripe

patents stripe