CID 289074

404-26-2

Structural Information

Molecular Formula
C9H6F3NO3
SMILES
C1=CC(=CC=C1C(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C9H6F3NO3/c10-9(11,12)8(16)13-6-3-1-5(2-4-6)7(14)15/h1-4H,(H,13,16)(H,14,15)
InChIKey
TZDURDLECJWHJD-UHFFFAOYSA-N
Compound name
4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

115
Patents

233.02998 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03726 143.1
[M+Na]+ 256.01920 150.8
[M-H]- 232.02270 141.8
[M+NH4]+ 251.06380 159.8
[M+K]+ 271.99314 148.4
[M+H-H2O]+ 216.02724 135.0
[M+HCOO]- 278.02818 161.5
[M+CH3COO]- 292.04383 188.1
[M+Na-2H]- 254.00465 147.0
[M]+ 233.02943 138.1
[M]- 233.03053 138.2
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