CID 2322807

3-[4-(morpholine-4-sulfonyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C13H17NO5S
SMILES
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C13H17NO5S/c15-13(16)6-3-11-1-4-12(5-2-11)20(17,18)14-7-9-19-10-8-14/h1-2,4-5H,3,6-10H2,(H,15,16)
InChIKey
OQDIPZLKZONRKR-UHFFFAOYSA-N
Compound name
3-(4-morpholin-4-ylsulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

299.08273 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09001 164.6
[M+Na]+ 322.07195 169.6
[M-H]- 298.07545 168.5
[M+NH4]+ 317.11655 176.2
[M+K]+ 338.04589 167.6
[M+H-H2O]+ 282.07999 157.2
[M+HCOO]- 344.08093 175.5
[M+CH3COO]- 358.09658 194.6
[M+Na-2H]- 320.05740 167.4
[M]+ 299.08218 164.9
[M]- 299.08328 164.9
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

No patent data available for this compound.