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]+ 277.03111 159.2
[M+Na]+ 299.01305 165.6
[M-H]- 275.01655 160.0
[M+NH4]+ 294.05765 173.2
[M+K]+ 314.98699 161.1
[M+H-H2O]+ 259.02109 153.5
[M+HCOO]- 321.02203 164.6
[M+CH3COO]- 335.03768 185.3
[M+Na-2H]- 296.99850 158.3
[M]+ 276.02328 156.8
[M]- 276.02438 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.