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
2
Annotation Hits

0
References

393
Patents

185.04523 Da
Monoisotopic Mass

2.5
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