CID 22752005

4-hydroxy-5-methyl-3(2h)-thiophenone

Structural Information

Molecular Formula
C5H6O2S
SMILES
CC1=C(C(=O)CS1)O
InChI
InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
InChIKey
GIVVLEIYPVKDNV-UHFFFAOYSA-N
Compound name
4-hydroxy-5-methylthiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

130.00885 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.01613 122.3
[M+Na]+ 152.99807 132.2
[M-H]- 129.00157 125.6
[M+NH4]+ 148.04267 146.5
[M+K]+ 168.97201 130.3
[M+H-H2O]+ 113.00611 118.4
[M+HCOO]- 175.00705 141.2
[M+CH3COO]- 189.02270 166.3
[M+Na-2H]- 150.98352 124.1
[M]+ 130.00830 123.4
[M]- 130.00940 123.4
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