CID 3033648

Trans-alpha,beta-dimethyl-m-trifluoromethylcinnamamide

Structural Information

Molecular Formula
C12H12F3NO
SMILES
C/C(=C(/C)\C(=O)N)/C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H12F3NO/c1-7(8(2)11(16)17)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1-2H3,(H2,16,17)/b8-7+
InChIKey
VTXRTWRNDAIGFQ-BQYQJAHWSA-N
Compound name
(E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.0871 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09438 151.0
[M+Na]+ 266.07632 157.8
[M-H]- 242.07982 150.3
[M+NH4]+ 261.12092 167.9
[M+K]+ 282.05026 154.7
[M+H-H2O]+ 226.08436 142.8
[M+HCOO]- 288.08530 167.9
[M+CH3COO]- 302.10095 195.8
[M+Na-2H]- 264.06177 151.4
[M]+ 243.08655 144.5
[M]- 243.08765 144.5
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

No patent data available for this compound.