CID 75360

2338-76-3

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

700
Patents

185.04523 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.052506 133.4
[M+Na]+ 208.034448 144.0
[M-H]- 184.037954 133.2
[M+NH4]+ 203.079053 151.3
[M+K]+ 224.008388 140.5
[M+H-H2O]+ 168.042490 119.4
[M+HCOO]- 230.043431 150.1
[M+CH3COO]- 244.059081 193.9
[M+Na-2H]- 206.019896 139.3
[M]+ 185.04468142 124.8
[M]- 185.04577858 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