CID 539170

Thiacremonone

Structural Information

Molecular Formula
C6H8O3S
SMILES
CC1=C(C(=O)C(S1)(C)O)O
InChI
InChI=1S/C6H8O3S/c1-3-4(7)5(8)6(2,9)10-3/h7,9H,1-2H3
InChIKey
JYMIRUWYSKOKRU-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-2,5-dimethylthiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

7
Patents

160.01941 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.026686 127.9
[M+Na]+ 183.008628 138.4
[M-H]- 159.012134 130.1
[M+NH4]+ 178.053233 152.3
[M+K]+ 198.982568 136.0
[M+H-H2O]+ 143.016670 125.3
[M+HCOO]- 205.017611 145.1
[M+CH3COO]- 219.033261 169.6
[M+Na-2H]- 180.994076 130.0
[M]+ 160.01886142 129.8
[M]- 160.01995858 129.8
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