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]+ 216.06308 140.0
[M+Na]+ 238.04502 150.2
[M-H]- 214.04852 139.7
[M+NH4]+ 233.08962 156.8
[M+K]+ 254.01896 147.0
[M+H-H2O]+ 198.05306 125.7
[M+HCOO]- 260.05400 156.6
[M+CH3COO]- 274.06965 198.4
[M+Na-2H]- 236.03047 145.5
[M]+ 215.05525 133.0
[M]- 215.05635 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