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]+ 300.09001 165.5
[M+Na]+ 322.07195 173.4
[M-H]- 298.07545 168.9
[M+NH4]+ 317.11655 180.5
[M+K]+ 338.04589 169.8
[M+H-H2O]+ 282.07999 160.1
[M+HCOO]- 344.08093 177.6
[M+CH3COO]- 358.09658 195.3
[M+Na-2H]- 320.05740 163.8
[M]+ 299.08218 167.0
[M]- 299.08328 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.