CID 699574

85843-25-0

Structural Information

Molecular Formula
C11H8F3NO3
SMILES
C1=CC=C(C(=C1)C(F)(F)F)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-4-8(7)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/b6-5+
InChIKey
BUHKBTGELFUBBX-AATRIKPKSA-N
Compound name
(E)-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

259.04562 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05290 151.4
[M+Na]+ 282.03484 158.6
[M-H]- 258.03834 149.8
[M+NH4]+ 277.07944 167.0
[M+K]+ 298.00878 155.1
[M+H-H2O]+ 242.04288 143.0
[M+HCOO]- 304.04382 169.3
[M+CH3COO]- 318.05947 192.6
[M+Na-2H]- 280.02029 154.2
[M]+ 259.04507 146.4
[M]- 259.04617 146.4
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