CID 69884027

Schembl6745170

Structural Information

Molecular Formula
C4H6O2S
SMILES
C1=CSC(C1O)O
InChI
InChI=1S/C4H6O2S/c5-3-1-2-7-4(3)6/h1-6H
InChIKey
ZJGSTRSVRLYTFZ-UHFFFAOYSA-N
Compound name
2,3-dihydrothiophene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

118.00885 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.016126 120.0
[M+Na]+ 140.998068 128.7
[M-H]- 117.001574 121.7
[M+NH4]+ 136.042673 143.7
[M+K]+ 156.972008 126.8
[M+H-H2O]+ 101.006110 116.1
[M+HCOO]- 163.007051 137.6
[M+CH3COO]- 177.022701 160.5
[M+Na-2H]- 138.983516 122.5
[M]+ 118.00830142 119.2
[M]- 118.00939858 119.2
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