CID 165767424

3-(2-oxopropyl)-5-(trifluoromethoxy)benzonitrile

Structural Information

Molecular Formula
C11H8F3NO2
SMILES
CC(=O)CC1=CC(=CC(=C1)OC(F)(F)F)C#N
InChI
InChI=1S/C11H8F3NO2/c1-7(16)2-8-3-9(6-15)5-10(4-8)17-11(12,13)14/h3-5H,2H2,1H3
InChIKey
CORYEJYMBCDDHN-UHFFFAOYSA-N
Compound name
3-(2-oxopropyl)-5-(trifluoromethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.05072 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05800 146.7
[M+Na]+ 266.03994 157.1
[M-H]- 242.04344 146.6
[M+NH4]+ 261.08454 162.4
[M+K]+ 282.01388 154.3
[M+H-H2O]+ 226.04798 132.3
[M+HCOO]- 288.04892 162.4
[M+CH3COO]- 302.06457 203.8
[M+Na-2H]- 264.02539 149.9
[M]+ 243.05017 140.3
[M]- 243.05127 140.3
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

No patent data available for this compound.