CID 37142

35444-04-3

Structural Information

Molecular Formula
C12H5F6NO
SMILES
C1=CC(=CC=C1C#N)C(=O)C=C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C12H5F6NO/c13-11(14,15)10(12(16,17)18)5-9(20)8-3-1-7(6-19)2-4-8/h1-5H
InChIKey
YIEXXKXHFFEEFO-UHFFFAOYSA-N
Compound name
4-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.02753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.03481 155.7
[M+Na]+ 316.01675 165.3
[M-H]- 292.02025 151.6
[M+NH4]+ 311.06135 169.0
[M+K]+ 331.99069 161.1
[M+H-H2O]+ 276.02479 139.2
[M+HCOO]- 338.02573 165.9
[M+CH3COO]- 352.04138 210.4
[M+Na-2H]- 314.00220 156.8
[M]+ 293.02698 142.5
[M]- 293.02808 142.5
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

No patent data available for this compound.