CID 54595904

4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoic acid

Structural Information

Molecular Formula
C10H8F3NO4
SMILES
C1=CC(=CC=C1C(=O)O)NC(=O)OCC(F)(F)F
InChI
InChI=1S/C10H8F3NO4/c11-10(12,13)5-18-9(17)14-7-3-1-6(2-4-7)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKey
HDORBKGPEBLZMQ-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.04053 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.04781 150.8
[M+Na]+ 286.02975 157.9
[M-H]- 262.03325 149.3
[M+NH4]+ 281.07435 166.2
[M+K]+ 302.00369 156.0
[M+H-H2O]+ 246.03779 142.2
[M+HCOO]- 308.03873 169.1
[M+CH3COO]- 322.05438 192.6
[M+Na-2H]- 284.01520 154.2
[M]+ 263.03998 147.5
[M]- 263.04108 147.5
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.