CID 119009116

2-acetyl-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C10H6F3NO
SMILES
CC(=O)C1=C(C=C(C=C1)C(F)(F)F)C#N
InChI
InChI=1S/C10H6F3NO/c1-6(15)9-3-2-8(10(11,12)13)4-7(9)5-14/h2-4H,1H3
InChIKey
FJBMQFLIZZDOSR-UHFFFAOYSA-N
Compound name
2-acetyl-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.04015 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.047426 140.1
[M+Na]+ 236.029368 151.1
[M-H]- 212.032874 140.2
[M+NH4]+ 231.073973 157.0
[M+K]+ 252.003308 147.9
[M+H-H2O]+ 196.037410 126.1
[M+HCOO]- 258.038351 156.0
[M+CH3COO]- 272.054001 199.3
[M+Na-2H]- 234.014816 143.8
[M]+ 213.03960142 132.1
[M]- 213.04069858 132.1
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.