CID 12630807

40018-10-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

213.04015 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.047426 140.8
[M+Na]+ 236.029368 151.0
[M-H]- 212.032874 140.6
[M+NH4]+ 231.073973 157.5
[M+K]+ 252.003308 147.7
[M+H-H2O]+ 196.037410 126.6
[M+HCOO]- 258.038351 156.7
[M+CH3COO]- 272.054001 198.3
[M+Na-2H]- 234.014816 145.1
[M]+ 213.03960142 132.5
[M]- 213.04069858 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

No literature data available for this compound.

Patent stripe

patents stripe