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]+ 336.090006 174.5
[M+Na]+ 358.071948 180.8
[M-H]- 334.075454 179.8
[M+NH4]+ 353.116553 187.1
[M+K]+ 374.045888 176.7
[M+H-H2O]+ 318.079990 166.7
[M+HCOO]- 380.080931 191.4
[M+CH3COO]- 394.096581 206.0
[M+Na-2H]- 356.057396 177.6
[M]+ 335.08218142 178.4
[M]- 335.08327858 178.4
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.