CID 16042343

Aad-2004

Structural Information

Molecular Formula
C16H14F3NO3
SMILES
C1=CC(=CC=C1CCNC2=CC(=C(C=C2)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23)
InChIKey
UTMVACIBQLDZLP-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

132
Patents

325.0926 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09988 170.7
[M+Na]+ 348.08182 177.8
[M-H]- 324.08532 171.0
[M+NH4]+ 343.12642 183.0
[M+K]+ 364.05576 172.6
[M+H-H2O]+ 308.08986 160.9
[M+HCOO]- 370.09080 187.3
[M+CH3COO]- 384.10645 205.7
[M+Na-2H]- 346.06727 172.8
[M]+ 325.09205 166.2
[M]- 325.09315 166.2
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