CID 3328

135784-48-4

Structural Information

Molecular Formula
C17H28O2S
SMILES
CC(=CCCC(=CCCC(=CCSCC(=O)O)C)C)C
InChI
InChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)
InChIKey
GNWWFEVBHYESNK-UHFFFAOYSA-N
Compound name
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

59
Patents

296.181 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18828 176.7
[M+Na]+ 319.17022 179.1
[M-H]- 295.17372 174.1
[M+NH4]+ 314.21482 191.7
[M+K]+ 335.14416 174.5
[M+H-H2O]+ 279.17826 170.7
[M+HCOO]- 341.17920 187.1
[M+CH3COO]- 355.19485 203.0
[M+Na-2H]- 317.15567 169.9
[M]+ 296.18045 179.6
[M]- 296.18155 179.6
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

patents stripe