CID 67834794

2305627-38-5

Structural Information

Molecular Formula
C6H8O3S
SMILES
COC(=O)C1=C(CSC1)O
InChI
InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h7H,2-3H2,1H3
InChIKey
FEFHFUKDYUAIJM-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-2,5-dihydrothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

160.01941 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.026686 131.6
[M+Na]+ 183.008628 139.8
[M-H]- 159.012134 134.4
[M+NH4]+ 178.053233 154.1
[M+K]+ 198.982568 138.6
[M+H-H2O]+ 143.016670 127.1
[M+HCOO]- 205.017611 149.4
[M+CH3COO]- 219.033261 170.4
[M+Na-2H]- 180.994076 132.4
[M]+ 160.01886142 133.4
[M]- 160.01995858 133.4
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