CID 89558

1-[(4-methylphenyl)sulfonyl]-5-oxoproline

Structural Information

Molecular Formula
C12H13NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C(CCC2=O)C(=O)O
InChI
InChI=1S/C12H13NO5S/c1-8-2-4-9(5-3-8)19(17,18)13-10(12(15)16)6-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKey
AIQSXWLOKKCHFH-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

283.05145 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05873 162.1
[M+Na]+ 306.04067 171.2
[M+NH4]+ 301.08527 167.3
[M+K]+ 322.01461 168.1
[M-H]- 282.04417 161.5
[M+Na-2H]- 304.02612 165.0
[M]+ 283.05090 163.3
[M]- 283.05200 163.3
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

patents stripe