CID 25138295

2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid

Structural Information

Molecular Formula
C20H19F3N2O3
SMILES
C1CN(CCC1C2=CC=CC=C2C(F)(F)F)C(=O)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
InChIKey
MEAQCLPMSVEOQF-UHFFFAOYSA-N
Compound name
2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

55
Patents

392.13477 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14205 189.8
[M+Na]+ 415.12399 193.9
[M-H]- 391.12749 192.0
[M+NH4]+ 410.16859 197.8
[M+K]+ 431.09793 188.5
[M+H-H2O]+ 375.13203 177.6
[M+HCOO]- 437.13297 201.4
[M+CH3COO]- 451.14862 218.7
[M+Na-2H]- 413.10944 189.0
[M]+ 392.13422 180.9
[M]- 392.13532 180.9
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