CID 3762482

1-[(5-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C10H13NO4S2
SMILES
CC1=CC=C(S1)S(=O)(=O)N2CCCC2C(=O)O
InChI
InChI=1S/C10H13NO4S2/c1-7-4-5-9(16-7)17(14,15)11-6-2-3-8(11)10(12)13/h4-5,8H,2-3,6H2,1H3,(H,12,13)
InChIKey
XVCFDYYHZJBEBW-UHFFFAOYSA-N
Compound name
1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

275.0286 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03588 162.4
[M+Na]+ 298.01782 171.0
[M-H]- 274.02132 167.1
[M+NH4]+ 293.06242 180.9
[M+K]+ 313.99176 167.7
[M+H-H2O]+ 258.02586 158.1
[M+HCOO]- 320.02680 172.5
[M+CH3COO]- 334.04245 188.9
[M+Na-2H]- 296.00327 159.4
[M]+ 275.02805 164.7
[M]- 275.02915 164.7
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.