CID 3789550

1396967-23-9

Structural Information

Molecular Formula
C12H17NO5S2
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC(CCSC)C(=O)O
InChI
InChI=1S/C12H17NO5S2/c1-18-9-3-5-10(6-4-9)20(16,17)13-11(12(14)15)7-8-19-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)
InChIKey
SHGHKXMUEWMGNJ-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0548 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06208 169.2
[M+Na]+ 342.04402 173.9
[M-H]- 318.04752 170.2
[M+NH4]+ 337.08862 182.4
[M+K]+ 358.01796 169.7
[M+H-H2O]+ 302.05206 162.2
[M+HCOO]- 364.05300 178.9
[M+CH3COO]- 378.06865 202.1
[M+Na-2H]- 340.02947 169.7
[M]+ 319.05425 173.7
[M]- 319.05535 173.7
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.