CID 43246172

4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid

Structural Information

Molecular Formula
C14H19NO3
SMILES
C1CN(CCC1CO)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H19NO3/c16-10-12-5-7-15(8-6-12)9-11-1-3-13(4-2-11)14(17)18/h1-4,12,16H,5-10H2,(H,17,18)
InChIKey
JTDPUECZOFOMOS-UHFFFAOYSA-N
Compound name
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

249.13649 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 157.9
[M+Na]+ 272.12571 162.2
[M-H]- 248.12921 159.7
[M+NH4]+ 267.17031 171.9
[M+K]+ 288.09965 158.7
[M+H-H2O]+ 232.13375 150.2
[M+HCOO]- 294.13469 173.4
[M+CH3COO]- 308.15034 189.2
[M+Na-2H]- 270.11116 159.5
[M]+ 249.13594 153.3
[M]- 249.13704 153.3
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

patents stripe