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

184
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 199.3
[M+Na]+ 399.04437 207.4
[M-H]- 375.04787 203.7
[M+NH4]+ 394.08897 210.9
[M+K]+ 415.01831 202.5
[M+H-H2O]+ 359.05241 186.1
[M+HCOO]- 421.05335 204.2
[M+CH3COO]- 435.06900 220.1
[M+Na-2H]- 397.02982 194.9
[M]+ 376.05460 197.5
[M]- 376.05570 197.5
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