CID 2396424

721418-09-3

Structural Information

Molecular Formula
C13H17NO6S
SMILES
COC1=C(C=C(C=C1)CC(=O)O)S(=O)(=O)N2CCOCC2
InChI
InChI=1S/C13H17NO6S/c1-19-11-3-2-10(9-13(15)16)8-12(11)21(17,18)14-4-6-20-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,15,16)
InChIKey
RPZLZRBTEXGDMP-UHFFFAOYSA-N
Compound name
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07767 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.084946 167.1
[M+Na]+ 338.066888 172.7
[M-H]- 314.070394 171.3
[M+NH4]+ 333.111493 178.2
[M+K]+ 354.040828 171.4
[M+H-H2O]+ 298.074930 159.7
[M+HCOO]- 360.075871 178.2
[M+CH3COO]- 374.091521 198.2
[M+Na-2H]- 336.052336 169.6
[M]+ 315.07712142 169.2
[M]- 315.07821858 169.2
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

No patent data available for this compound.