CID 110962

Nsc158579

Structural Information

Molecular Formula
C8H14O7S
SMILES
CCOC(=O)CC(C(=O)OCC)S(=O)(=O)O
InChI
InChI=1S/C8H14O7S/c1-3-14-7(9)5-6(16(11,12)13)8(10)15-4-2/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKey
LZSHYKPUQCQJOP-UHFFFAOYSA-N
Compound name
1,4-diethoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1394
Patents

254.04602 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05330 151.3
[M+Na]+ 277.03524 157.1
[M-H]- 253.03874 150.1
[M+NH4]+ 272.07984 167.6
[M+K]+ 293.00918 157.1
[M+H-H2O]+ 237.04328 146.2
[M+HCOO]- 299.04422 165.3
[M+CH3COO]- 313.05987 186.8
[M+Na-2H]- 275.02069 151.9
[M]+ 254.04547 158.3
[M]- 254.04657 158.3
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