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]+ 300.090006 164.6
[M+Na]+ 322.071948 169.6
[M-H]- 298.075454 168.5
[M+NH4]+ 317.116553 176.2
[M+K]+ 338.045888 167.6
[M+H-H2O]+ 282.079990 157.2
[M+HCOO]- 344.080931 175.5
[M+CH3COO]- 358.096581 194.6
[M+Na-2H]- 320.057396 167.4
[M]+ 299.08218142 164.9
[M]- 299.08327858 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.