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]+ 260.05290 151.2
[M+Na]+ 282.03484 158.2
[M-H]- 258.03834 149.5
[M+NH4]+ 277.07944 166.7
[M+K]+ 298.00878 154.8
[M+H-H2O]+ 242.04288 142.8
[M+HCOO]- 304.04382 169.1
[M+CH3COO]- 318.05947 193.3
[M+Na-2H]- 280.02029 154.0
[M]+ 259.04507 146.2
[M]- 259.04617 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.