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]+ 276.035876 162.4
[M+Na]+ 298.017818 171.0
[M-H]- 274.021324 167.1
[M+NH4]+ 293.062423 180.9
[M+K]+ 313.991758 167.7
[M+H-H2O]+ 258.025860 158.1
[M+HCOO]- 320.026801 172.5
[M+CH3COO]- 334.042451 188.9
[M+Na-2H]- 296.003266 159.4
[M]+ 275.02805142 164.7
[M]- 275.02914858 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.