CID 520304

3-(trifluoromethyl)benzoylacetonitrile

Structural Information

Molecular Formula
C10H6F3NO
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=O)CC#N
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
InChIKey
GEPORLBYZLQDOB-UHFFFAOYSA-N
Compound name
3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

213.04015 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04743 140.8
[M+Na]+ 236.02937 151.0
[M-H]- 212.03287 140.6
[M+NH4]+ 231.07397 157.5
[M+K]+ 252.00331 147.7
[M+H-H2O]+ 196.03741 126.6
[M+HCOO]- 258.03835 156.7
[M+CH3COO]- 272.05400 198.3
[M+Na-2H]- 234.01482 145.1
[M]+ 213.03960 132.5
[M]- 213.04070 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe