CID 2737598

220227-59-8

Structural Information

Molecular Formula
C9H5F4N
SMILES
C1=CC(=C(C=C1C(F)(F)F)CC#N)F
InChI
InChI=1S/C9H5F4N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
InChIKey
UTHSCSXLGDJQGQ-UHFFFAOYSA-N
Compound name
2-[2-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

203.03581 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.04309 133.8
[M+Na]+ 226.02503 145.2
[M-H]- 202.02853 132.7
[M+NH4]+ 221.06963 151.2
[M+K]+ 241.99897 141.5
[M+H-H2O]+ 186.03307 119.3
[M+HCOO]- 248.03401 149.6
[M+CH3COO]- 262.04966 197.5
[M+Na-2H]- 224.01048 138.7
[M]+ 203.03526 124.4
[M]- 203.03636 124.4
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