CID 11551591

115088-06-7

Structural Information

Molecular Formula
C13H14N2O4S2
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCSSC2=CC=CC=N2
InChI
InChI=1S/C13H14N2O4S2/c16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10/h1-2,4,8H,3,5-7,9H2
InChIKey
JSHOVKSMJRQOGY-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5585
Patents

326.0395 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04678 171.7
[M+Na]+ 349.02872 179.1
[M-H]- 325.03222 175.4
[M+NH4]+ 344.07332 185.5
[M+K]+ 365.00266 174.6
[M+H-H2O]+ 309.03676 164.5
[M+HCOO]- 371.03770 181.8
[M+CH3COO]- 385.05335 201.3
[M+Na-2H]- 347.01417 168.9
[M]+ 326.03895 176.4
[M]- 326.04005 176.4
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.