CID 2341891

2-[(4,4,4-trifluoro-3-oxobut-1-en-1-yl)amino]benzoic acid

Structural Information

Molecular Formula
C11H8F3NO3
SMILES
C1=CC=C(C(=C1)C(=O)O)N/C=C/C(=O)C(F)(F)F
InChI
InChI=1S/C11H8F3NO3/c12-11(13,14)9(16)5-6-15-8-4-2-1-3-7(8)10(17)18/h1-6,15H,(H,17,18)/b6-5+
InChIKey
YQRSWYLDDWXJEQ-AATRIKPKSA-N
Compound name
2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.04562 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.052896 151.2
[M+Na]+ 282.034838 158.2
[M-H]- 258.038344 149.5
[M+NH4]+ 277.079443 166.7
[M+K]+ 298.008778 154.8
[M+H-H2O]+ 242.042880 142.8
[M+HCOO]- 304.043821 169.1
[M+CH3COO]- 318.059471 193.3
[M+Na-2H]- 280.020286 154.0
[M]+ 259.04507142 146.2
[M]- 259.04616858 146.2
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.