CID 76435

3038-47-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

347
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 144.0
[M+Na]+ 208.03445 154.4
[M+NH4]+ 203.07905 147.3
[M+K]+ 224.00839 144.8
[M-H]- 184.03795 134.7
[M+Na-2H]- 206.01990 146.6
[M]+ 185.04468 142.0
[M]- 185.04578 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

literature stripe

Patent stripe

patents stripe