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

27
Patents

233.02998 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

patents stripe