CID 27351779

4-{[cis-2,6-dimethylmorpholin-4-yl]methyl}benzoic acid

Structural Information

Molecular Formula
C14H19NO3
SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H19NO3/c1-10-7-15(8-11(2)18-10)9-12-3-5-13(6-4-12)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)/t10-,11+
InChIKey
PDXOUFOUVXIPDL-PHIMTYICSA-N
Compound name
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.13649 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 157.9
[M+Na]+ 272.12571 163.8
[M-H]- 248.12921 162.2
[M+NH4]+ 267.17031 171.7
[M+K]+ 288.09965 162.0
[M+H-H2O]+ 232.13375 150.1
[M+HCOO]- 294.13469 174.0
[M+CH3COO]- 308.15034 192.9
[M+Na-2H]- 270.11116 160.0
[M]+ 249.13594 156.1
[M]- 249.13704 156.1
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.