CID 129260

Sulpho shpp

Structural Information

Molecular Formula
C13H13NO8S
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCC2=CC=C(C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C13H13NO8S/c15-9-4-1-8(2-5-9)3-6-12(17)22-14-11(16)7-10(13(14)18)23(19,20)21/h1-2,4-5,10,15H,3,6-7H2,(H,19,20,21)
InChIKey
DIJUCTBXTPCIMF-UHFFFAOYSA-N
Compound name
1-[3-(4-hydroxyphenyl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

84
Patents

343.0362 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04348 174.5
[M+Na]+ 366.02542 181.6
[M+NH4]+ 361.07002 177.1
[M+K]+ 381.99936 180.6
[M-H]- 342.02892 171.6
[M+Na-2H]- 364.01087 175.1
[M]+ 343.03565 174.5
[M]- 343.03675 174.5
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

patents stripe