CID 135411028

4-hydroxy-3,5-dimethyl-5-[(1e,5e)-2,6,10-trimethylundeca-1,5,9-trienyl]thiophen-2-one

Structural Information

Molecular Formula
C20H30O2S
SMILES
CC1=C(C(SC1=O)(C)/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
InChI
InChI=1S/C20H30O2S/c1-14(2)9-7-10-15(3)11-8-12-16(4)13-20(6)18(21)17(5)19(22)23-20/h9,11,13,21H,7-8,10,12H2,1-6H3/b15-11+,16-13+
InChIKey
ZNLDFUQGCFLRTD-NWFDBUFXSA-N
Compound name
4-hydroxy-3,5-dimethyl-5-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.19666 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.20394 182.3
[M+Na]+ 357.18588 187.6
[M-H]- 333.18938 183.8
[M+NH4]+ 352.23048 200.3
[M+K]+ 373.15982 182.1
[M+H-H2O]+ 317.19392 178.1
[M+HCOO]- 379.19486 193.8
[M+CH3COO]- 393.21051 210.0
[M+Na-2H]- 355.17133 174.9
[M]+ 334.19611 185.5
[M]- 334.19721 185.5
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

No patent data available for this compound.