CID 2360631

2-[4-(n-methylthiophene-2-sulfonamido)phenoxy]acetic acid

Structural Information

Molecular Formula
C13H13NO5S2
SMILES
CN(C1=CC=C(C=C1)OCC(=O)O)S(=O)(=O)C2=CC=CS2
InChI
InChI=1S/C13H13NO5S2/c1-14(21(17,18)13-3-2-8-20-13)10-4-6-11(7-5-10)19-9-12(15)16/h2-8H,9H2,1H3,(H,15,16)
InChIKey
XFEPRFOTLGRMQL-UHFFFAOYSA-N
Compound name
2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.02353 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03081 173.3
[M+Na]+ 350.01275 180.1
[M-H]- 326.01625 179.9
[M+NH4]+ 345.05735 188.7
[M+K]+ 365.98669 176.8
[M+H-H2O]+ 310.02079 166.7
[M+HCOO]- 372.02173 186.9
[M+CH3COO]- 386.03738 203.1
[M+Na-2H]- 347.99820 174.2
[M]+ 327.02298 178.8
[M]- 327.02408 178.8
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.