CID 2776431

2-phenyl-2-(trifluoroacetyl)acetonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

41
Patents

213.04015 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04743 142.3
[M+Na]+ 236.02937 151.4
[M-H]- 212.03287 141.7
[M+NH4]+ 231.07397 158.5
[M+K]+ 252.00331 148.3
[M+H-H2O]+ 196.03741 127.8
[M+HCOO]- 258.03835 157.2
[M+CH3COO]- 272.05400 198.0
[M+Na-2H]- 234.01482 145.9
[M]+ 213.03960 133.0
[M]- 213.04070 133.0
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