CID 135399633

(5r)-4-hydroxy-3,5-dimethyl-5-[(1e,3e)-2-methylpenta-1,3-dienyl]thiophen-2(5h)-one

Structural Information

Molecular Formula
C12H16O2S
SMILES
C/C=C/C(=C/[C@@]1(C(=C(C(=O)S1)C)O)C)/C
InChI
InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1
InChIKey
FVTQYHVYLPKMOX-SJFBBLFCSA-N
Compound name
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dienyl]thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

224.0871 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09438 148.6
[M+Na]+ 247.07632 157.6
[M-H]- 223.07982 151.5
[M+NH4]+ 242.12092 171.3
[M+K]+ 263.05026 153.5
[M+H-H2O]+ 207.08436 145.3
[M+HCOO]- 269.08530 164.6
[M+CH3COO]- 283.10095 185.9
[M+Na-2H]- 245.06177 147.1
[M]+ 224.08655 150.9
[M]- 224.08765 150.9
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