CID 88552

Ethyl 1,3-dithiane-2-carboxylate

Structural Information

Molecular Formula
C7H12O2S2
SMILES
CCOC(=O)C1SCCCS1
InChI
InChI=1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3
InChIKey
ANEDZEVDORCLPM-UHFFFAOYSA-N
Compound name
ethyl 1,3-dithiane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

247
Patents

192.02788 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03516 138.5
[M+Na]+ 215.01710 143.6
[M-H]- 191.02060 141.0
[M+NH4]+ 210.06170 158.2
[M+K]+ 230.99104 141.3
[M+H-H2O]+ 175.02514 133.0
[M+HCOO]- 237.02608 147.9
[M+CH3COO]- 251.04173 178.6
[M+Na-2H]- 213.00255 138.3
[M]+ 192.02733 137.9
[M]- 192.02843 137.9
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