CID 23362294

3,3,3-trifluoro-2-phenylpropanenitrile

Structural Information

Molecular Formula
C9H6F3N
SMILES
C1=CC=C(C=C1)C(C#N)C(F)(F)F
InChI
InChI=1S/C9H6F3N/c10-9(11,12)8(6-13)7-4-2-1-3-5-7/h1-5,8H
InChIKey
GTTJSBZHRDAELL-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

185.04523 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.052506 134.9
[M+Na]+ 208.034448 144.4
[M-H]- 184.037954 134.4
[M+NH4]+ 203.079053 152.4
[M+K]+ 224.008388 141.2
[M+H-H2O]+ 168.042490 120.7
[M+HCOO]- 230.043431 150.6
[M+CH3COO]- 244.059081 193.7
[M+Na-2H]- 206.019896 140.2
[M]+ 185.04468142 125.3
[M]- 185.04577858 125.3
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

patents stripe