CID 39870862

5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C10H13NO5S
SMILES
CC1=C(C=C(O1)C(=O)O)S(=O)(=O)N2CCCC2
InChI
InChI=1S/C10H13NO5S/c1-7-9(6-8(16-7)10(12)13)17(14,15)11-4-2-3-5-11/h6H,2-5H2,1H3,(H,12,13)
InChIKey
DXJBYRXLJZHDBI-UHFFFAOYSA-N
Compound name
5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.05145 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05873 155.5
[M+Na]+ 282.04067 163.7
[M-H]- 258.04417 161.2
[M+NH4]+ 277.08527 173.0
[M+K]+ 298.01461 163.1
[M+H-H2O]+ 242.04871 151.1
[M+HCOO]- 304.04965 170.3
[M+CH3COO]- 318.06530 186.5
[M+Na-2H]- 280.02612 155.2
[M]+ 259.05090 158.4
[M]- 259.05200 158.4
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.