CID 6447335

73826-13-8

Structural Information

Molecular Formula
C14H14F3NO3
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C14H14F3NO3/c1-9(18-12(19)5-6-13(20)21)7-10-3-2-4-11(8-10)14(15,16)17/h2-6,8-9H,7H2,1H3,(H,18,19)(H,20,21)/b6-5+
InChIKey
GZJNGPZIYDULQU-AATRIKPKSA-N
Compound name
(E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0926 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09988 165.2
[M+Na]+ 324.08182 170.8
[M-H]- 300.08532 163.1
[M+NH4]+ 319.12642 179.0
[M+K]+ 340.05576 167.2
[M+H-H2O]+ 284.08986 156.4
[M+HCOO]- 346.09080 181.1
[M+CH3COO]- 360.10645 202.5
[M+Na-2H]- 322.06727 165.2
[M]+ 301.09205 160.6
[M]- 301.09315 160.6
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.