CID 15980043

864066-74-0

Structural Information

Molecular Formula
C17H16N2O4S2
SMILES
CC(CCC(=O)ON1C(=O)CCC1=O)(C#N)SC(=S)C2=CC=CC=C2
InChI
InChI=1S/C17H16N2O4S2/c1-17(11-18,25-16(24)12-5-3-2-4-6-12)10-9-15(22)23-19-13(20)7-8-14(19)21/h2-6H,7-10H2,1H3
InChIKey
XQQHRPPQBDALBV-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

376.05515 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06243 176.7
[M+Na]+ 399.04437 184.1
[M+NH4]+ 394.08897 178.8
[M+K]+ 415.01831 175.6
[M-H]- 375.04787 169.7
[M+Na-2H]- 397.02982 177.1
[M]+ 376.05460 175.5
[M]- 376.05570 175.5
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