CID 3471857

1-(3,4-dimethylbenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H17NO5S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)O)O)C
InChI
InChI=1S/C13H17NO5S/c1-8-3-4-11(5-9(8)2)20(18,19)14-7-10(15)6-12(14)13(16)17/h3-5,10,12,15H,6-7H2,1-2H3,(H,16,17)
InChIKey
HEYLUDCGZDIEQI-UHFFFAOYSA-N
Compound name
1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08273 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.090006 165.5
[M+Na]+ 322.071948 173.4
[M-H]- 298.075454 168.9
[M+NH4]+ 317.116553 180.5
[M+K]+ 338.045888 169.8
[M+H-H2O]+ 282.079990 160.1
[M+HCOO]- 344.080931 177.6
[M+CH3COO]- 358.096581 195.3
[M+Na-2H]- 320.057396 163.8
[M]+ 299.08218142 167.0
[M]- 299.08327858 167.0
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.