CID 3112776

408360-05-4

Structural Information

Molecular Formula
C11H13NO4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCSC2C(=O)O
InChI
InChI=1S/C11H13NO4S2/c1-8-2-4-9(5-3-8)18(15,16)12-6-7-17-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKey
QMMCDUMVSRECJR-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

287.0286 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03588 162.6
[M+Na]+ 310.01782 170.5
[M-H]- 286.02132 166.7
[M+NH4]+ 305.06242 178.6
[M+K]+ 325.99176 166.1
[M+H-H2O]+ 270.02586 157.2
[M+HCOO]- 332.02680 171.4
[M+CH3COO]- 346.04245 191.5
[M+Na-2H]- 308.00327 161.5
[M]+ 287.02805 164.0
[M]- 287.02915 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.