CID 71138359

1110502-49-2

Structural Information

Molecular Formula
C8H5BrFN
SMILES
CC1=CC(=CC(=C1F)C#N)Br
InChI
InChI=1S/C8H5BrFN/c1-5-2-7(9)3-6(4-11)8(5)10/h2-3H,1H3
InChIKey
XPWCPSYTQVBPSU-UHFFFAOYSA-N
Compound name
5-bromo-2-fluoro-3-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

212.95894 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.96622 130.5
[M+Na]+ 235.94816 145.9
[M-H]- 211.95166 134.8
[M+NH4]+ 230.99276 151.2
[M+K]+ 251.92210 134.2
[M+H-H2O]+ 195.95620 123.9
[M+HCOO]- 257.95714 150.8
[M+CH3COO]- 271.97279 197.5
[M+Na-2H]- 233.93361 137.4
[M]+ 212.95839 142.0
[M]- 212.95949 142.0
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