CID 135411036

(5r)-5-[(1e)-buta-1,3-dienyl]-4-hydroxy-3,5-dimethylthiophen-2(5h)-one

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC1=C([C@@](SC1=O)(C)/C=C/C=C)O
InChI
InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1
InChIKey
TXGVAQMIEXZDPM-BRAIEQGRSA-N
Compound name
(5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxy-3,5-dimethylthiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

196.0558 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 139.5
[M+Na]+ 219.045018 149.6
[M-H]- 195.048524 142.7
[M+NH4]+ 214.089623 163.3
[M+K]+ 235.018958 145.5
[M+H-H2O]+ 179.053060 136.4
[M+HCOO]- 241.054001 157.2
[M+CH3COO]- 255.069651 179.7
[M+Na-2H]- 217.030466 140.0
[M]+ 196.05525142 141.8
[M]- 196.05634858 141.8
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