CID 826392

61150-58-1

Structural Information

Molecular Formula
C8H5BrFN
SMILES
C1=CC(=C(C=C1F)Br)CC#N
InChI
InChI=1S/C8H5BrFN/c9-8-5-7(10)2-1-6(8)3-4-11/h1-2,5H,3H2
InChIKey
OITVZXQQQFKXIP-UHFFFAOYSA-N
Compound name
2-(2-bromo-4-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

212.95894 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.96622 131.2
[M+Na]+ 235.94816 145.9
[M-H]- 211.95166 135.1
[M+NH4]+ 230.99276 151.6
[M+K]+ 251.92210 134.1
[M+H-H2O]+ 195.95620 124.4
[M+HCOO]- 257.95714 151.5
[M+CH3COO]- 271.97279 196.5
[M+Na-2H]- 233.93361 138.7
[M]+ 212.95839 142.4
[M]- 212.95949 142.4
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