CID 3255450

303104-27-0

Structural Information

Molecular Formula
C13H13NO4S2
SMILES
CCOC(=S)SCCON1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H13NO4S2/c1-2-17-13(19)20-8-7-18-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6H,2,7-8H2,1H3
InChIKey
GVEYPJAUIPUSIP-UHFFFAOYSA-N
Compound name
O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0286 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03588 167.6
[M+Na]+ 334.01782 176.7
[M-H]- 310.02132 170.7
[M+NH4]+ 329.06242 185.0
[M+K]+ 349.99176 172.3
[M+H-H2O]+ 294.02586 162.2
[M+HCOO]- 356.02680 178.5
[M+CH3COO]- 370.04245 200.6
[M+Na-2H]- 332.00327 166.3
[M]+ 311.02805 175.1
[M]- 311.02915 175.1
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.