CID 11458400

1,4-diethyl 2-sulfanylbutanedioate

Structural Information

Molecular Formula
C8H14O4S
SMILES
CCOC(=O)CC(C(=O)OCC)S
InChI
InChI=1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3
InChIKey
KLXFSKITMRWDPM-UHFFFAOYSA-N
Compound name
diethyl 2-sulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

401
Patents

206.06128 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.068556 145.0
[M+Na]+ 229.050498 151.0
[M-H]- 205.054004 145.3
[M+NH4]+ 224.095103 164.4
[M+K]+ 245.024438 151.2
[M+H-H2O]+ 189.058540 139.6
[M+HCOO]- 251.059481 161.0
[M+CH3COO]- 265.075131 184.4
[M+Na-2H]- 227.035946 144.3
[M]+ 206.06073142 151.5
[M]- 206.06182858 151.5
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