CID 135406870

Thiolactone

Structural Information

Molecular Formula
C6H8O2S
SMILES
CC1C(=C(C(=O)S1)C)O
InChI
InChI=1S/C6H8O2S/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3
InChIKey
OROGUZVNAFJPHA-UHFFFAOYSA-N
Compound name
3-hydroxy-2,4-dimethyl-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4394
Patents

144.0245 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.03178 125.8
[M+Na]+ 167.01372 136.2
[M-H]- 143.01722 129.4
[M+NH4]+ 162.05832 149.8
[M+K]+ 182.98766 134.1
[M+H-H2O]+ 127.02176 122.1
[M+HCOO]- 189.02270 144.4
[M+CH3COO]- 203.03835 170.5
[M+Na-2H]- 164.99917 126.6
[M]+ 144.02395 127.7
[M]- 144.02505 127.7
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