CID 22494686

4-(2,6-dimethylmorpholin-4-yl)benzoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC1CN(CC(O1)C)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H17NO3/c1-9-7-14(8-10(2)17-9)12-5-3-11(4-6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKey
OTRDBTJTZUXOKP-UHFFFAOYSA-N
Compound name
4-(2,6-dimethylmorpholin-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

235.12085 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 153.2
[M+Na]+ 258.110068 159.6
[M-H]- 234.113574 157.7
[M+NH4]+ 253.154673 167.7
[M+K]+ 274.084008 158.1
[M+H-H2O]+ 218.118110 145.7
[M+HCOO]- 280.119051 169.7
[M+CH3COO]- 294.134701 189.9
[M+Na-2H]- 256.095516 155.9
[M]+ 235.12030142 151.2
[M]- 235.12139858 151.2
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