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

114
Patents

185.04523 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05251 134.9
[M+Na]+ 208.03445 144.4
[M-H]- 184.03795 134.4
[M+NH4]+ 203.07905 152.4
[M+K]+ 224.00839 141.2
[M+H-H2O]+ 168.04249 120.7
[M+HCOO]- 230.04343 150.6
[M+CH3COO]- 244.05908 193.7
[M+Na-2H]- 206.01990 140.2
[M]+ 185.04468 125.3
[M]- 185.04578 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