CID 44669177

885269-51-2

Structural Information

Molecular Formula
C16H17NO5S
SMILES
COC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C16H17NO5S/c1-22-14-6-2-12(3-7-14)13-4-8-15(9-5-13)23(20,21)17-11-10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKey
SDSCQHVGKWYOCF-UHFFFAOYSA-N
Compound name
3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08273 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09001 174.8
[M+Na]+ 358.07195 185.4
[M+NH4]+ 353.11655 180.3
[M+K]+ 374.04589 178.8
[M-H]- 334.07545 176.6
[M+Na-2H]- 356.05740 181.0
[M]+ 335.08218 177.1
[M]- 335.08328 177.1
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.