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

392
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.