CID 25243828

4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid

Structural Information

Molecular Formula
C19H19F3N2O3
SMILES
C1CN(CCC1CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
InChIKey
KUEKMTNOUPAOBS-UHFFFAOYSA-N
Compound name
4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

380.13477 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14205 188.5
[M+Na]+ 403.12399 193.8
[M-H]- 379.12749 189.4
[M+NH4]+ 398.16859 196.0
[M+K]+ 419.09793 188.2
[M+H-H2O]+ 363.13203 175.4
[M+HCOO]- 425.13297 198.7
[M+CH3COO]- 439.14862 213.7
[M+Na-2H]- 401.10944 188.6
[M]+ 380.13422 181.6
[M]- 380.13532 181.6
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

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