CID 45790464

4-methoxy-2-(trifluoromethyl)phenylacetonitrile

Structural Information

Molecular Formula
C10H8F3NO
SMILES
COC1=CC(=C(C=C1)CC#N)C(F)(F)F
InChI
InChI=1S/C10H8F3NO/c1-15-8-3-2-7(4-5-14)9(6-8)10(11,12)13/h2-3,6H,4H2,1H3
InChIKey
UIQKAYWWWFKAKU-UHFFFAOYSA-N
Compound name
2-[4-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.0558 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.063076 139.5
[M+Na]+ 238.045018 150.5
[M-H]- 214.048524 139.6
[M+NH4]+ 233.089623 156.6
[M+K]+ 254.018958 147.4
[M+H-H2O]+ 198.053060 125.4
[M+HCOO]- 260.054001 156.2
[M+CH3COO]- 274.069651 199.4
[M+Na-2H]- 236.030466 144.4
[M]+ 215.05525142 132.8
[M]- 215.05634858 132.8
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

No patent data available for this compound.