CID 283840

3-[(trifluoroacetyl)amino]benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

233.02998 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.037256 143.1
[M+Na]+ 256.019198 150.8
[M-H]- 232.022704 141.8
[M+NH4]+ 251.063803 159.8
[M+K]+ 271.993138 148.4
[M+H-H2O]+ 216.027240 135.0
[M+HCOO]- 278.028181 161.5
[M+CH3COO]- 292.043831 188.1
[M+Na-2H]- 254.004646 147.0
[M]+ 233.02943142 138.2
[M]- 233.03052858 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

No literature data available for this compound.

Patent stripe

patents stripe