CID 75359

4-(trifluoromethyl)phenylacetonitrile

Structural Information

Molecular Formula
C9H6F3N
SMILES
C1=CC(=CC=C1CC#N)C(F)(F)F
InChI
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKey
QNKOCFJZJWOXDE-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

652
Patents

185.04523 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05251 133.4
[M+Na]+ 208.03445 144.0
[M-H]- 184.03795 133.2
[M+NH4]+ 203.07905 151.3
[M+K]+ 224.00839 140.5
[M+H-H2O]+ 168.04249 119.4
[M+HCOO]- 230.04343 150.1
[M+CH3COO]- 244.05908 193.9
[M+Na-2H]- 206.01990 139.3
[M]+ 185.04468 124.8
[M]- 185.04578 124.8
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