CID 63081648

4-chloro-2-[(2,2,2-trifluoroethyl)amino]benzoic acid

Structural Information

Molecular Formula
C9H7ClF3NO2
SMILES
C1=CC(=C(C=C1Cl)NCC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H7ClF3NO2/c10-5-1-2-6(8(15)16)7(3-5)14-4-9(11,12)13/h1-3,14H,4H2,(H,15,16)
InChIKey
QMGIXURKOGJEAE-UHFFFAOYSA-N
Compound name
4-chloro-2-(2,2,2-trifluoroethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.01173 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.01901 145.9
[M+Na]+ 276.00095 155.3
[M-H]- 252.00445 144.8
[M+NH4]+ 271.04555 163.2
[M+K]+ 291.97489 150.5
[M+H-H2O]+ 236.00899 139.0
[M+HCOO]- 298.00993 160.5
[M+CH3COO]- 312.02558 191.7
[M+Na-2H]- 273.98640 149.9
[M]+ 253.01118 143.5
[M]- 253.01228 143.5
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.