CID 100682

Spdp

Structural Information

Molecular Formula
C12H12N2O4S2
SMILES
C1CC(=O)N(C1=O)OC(=O)CCSSC2=CC=CC=N2
InChI
InChI=1S/C12H12N2O4S2/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2
InChIKey
JWDFQMWEFLOOED-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

149
References

58347
Patents

312.02383 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03111 168.6
[M+Na]+ 335.01305 177.9
[M+NH4]+ 330.05765 174.7
[M+K]+ 350.98699 170.9
[M-H]- 311.01655 169.3
[M+Na-2H]- 332.99850 171.5
[M]+ 312.02328 170.7
[M]- 312.02438 170.7
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

patents stripe