CID 28786816

4-(thiomorpholine-4-sulfonyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O4S2
SMILES
C1CSCCN1S(=O)(=O)C2=CNC(=C2)C(=O)O
InChI
InChI=1S/C9H12N2O4S2/c12-9(13)8-5-7(6-10-8)17(14,15)11-1-3-16-4-2-11/h5-6,10H,1-4H2,(H,12,13)
InChIKey
ZSDRPBQCMYIWFQ-UHFFFAOYSA-N
Compound name
4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.02383 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.031106 159.2
[M+Na]+ 299.013048 165.6
[M-H]- 275.016554 160.0
[M+NH4]+ 294.057653 173.2
[M+K]+ 314.986988 161.1
[M+H-H2O]+ 259.021090 153.5
[M+HCOO]- 321.022031 164.6
[M+CH3COO]- 335.037681 185.3
[M+Na-2H]- 296.998496 158.3
[M]+ 276.02328142 156.8
[M]- 276.02437858 156.8
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.