CID 135524602

4-hydroxy-3,5-dimethyl-5-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienyl]thiophen-2-one

Structural Information

Molecular Formula
C21H32O2S
SMILES
CC1=C(C(SC1=O)(C)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
InChI
InChI=1S/C21H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(6)19(22)18(5)20(23)24-21/h9,11,13,22H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKey
LBADACHEPJJPRU-IUBLYSDUSA-N
Compound name
4-hydroxy-3,5-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

348.2123 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21958 186.7
[M+Na]+ 371.20152 191.5
[M-H]- 347.20502 188.0
[M+NH4]+ 366.24612 204.1
[M+K]+ 387.17546 185.8
[M+H-H2O]+ 331.20956 182.3
[M+HCOO]- 393.21050 197.8
[M+CH3COO]- 407.22615 213.0
[M+Na-2H]- 369.18697 178.8
[M]+ 348.21175 190.2
[M]- 348.21285 190.2
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

No patent data available for this compound.