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

20
Patents

160.01941 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02669 131.6
[M+Na]+ 183.00863 141.2
[M+NH4]+ 178.05323 140.9
[M+K]+ 198.98257 135.3
[M-H]- 159.01213 131.4
[M+Na-2H]- 180.99408 135.6
[M]+ 160.01886 133.3
[M]- 160.01996 133.3
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