CID 5191522

2-(morpholin-4-yl)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
C1COCCN1C(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H17NO3/c15-13(16)12(14-6-8-17-9-7-14)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKey
BTTLNLDCDUTMQI-UHFFFAOYSA-N
Compound name
2-morpholin-4-yl-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

235.12085 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 153.6
[M+Na]+ 258.110068 156.8
[M-H]- 234.113574 156.9
[M+NH4]+ 253.154673 166.9
[M+K]+ 274.084008 155.7
[M+H-H2O]+ 218.118110 145.4
[M+HCOO]- 280.119051 169.1
[M+CH3COO]- 294.134701 187.2
[M+Na-2H]- 256.095516 157.2
[M]+ 235.12030142 149.6
[M]- 235.12139858 149.6
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