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

66
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

No literature data available for this compound.

Patent stripe

patents stripe