CID 87428123

Dtxsid8051380

Structural Information

Molecular Formula
C6H8O7S
SMILES
C(CS(=O)(=O)O)OC(=O)/C=C\C(=O)O
InChI
InChI=1S/C6H8O7S/c7-5(8)1-2-6(9)13-3-4-14(10,11)12/h1-2H,3-4H2,(H,7,8)(H,10,11,12)/b2-1-
InChIKey
XPCQUZBJBFXAON-UPHRSURJSA-N
Compound name
(Z)-4-oxo-4-(2-sulfoethoxy)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

223.99907 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.006346 142.3
[M+Na]+ 246.988288 148.9
[M-H]- 222.991794 139.8
[M+NH4]+ 242.032893 158.9
[M+K]+ 262.962228 147.3
[M+H-H2O]+ 206.996330 137.6
[M+HCOO]- 268.997271 156.6
[M+CH3COO]- 283.012921 176.6
[M+Na-2H]- 244.973736 144.3
[M]+ 223.99852142 146.4
[M]- 223.99961858 146.4
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

patents stripe