CID 61385108

3-[4-(trifluoromethoxy)phenyl]propanenitrile

Structural Information

Molecular Formula
C10H8F3NO
SMILES
C1=CC(=CC=C1CCC#N)OC(F)(F)F
InChI
InChI=1S/C10H8F3NO/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3-6H,1-2H2
InChIKey
LPDNQMYHVZMPJT-UHFFFAOYSA-N
Compound name
3-[4-(trifluoromethoxy)phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

215.0558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.063076 140.0
[M+Na]+ 238.045018 150.2
[M-H]- 214.048524 139.7
[M+NH4]+ 233.089623 156.8
[M+K]+ 254.018958 147.0
[M+H-H2O]+ 198.053060 125.7
[M+HCOO]- 260.054001 156.6
[M+CH3COO]- 274.069651 198.4
[M+Na-2H]- 236.030466 145.5
[M]+ 215.05525142 133.0
[M]- 215.05634858 133.0
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