CID 163116080

8-(6-pentylthian-2-yl)octanoic acid

Structural Information

Molecular Formula
C18H34O2S
SMILES
CCCCCC1CCCC(S1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O2S/c1-2-3-7-11-16-13-10-14-17(21-16)12-8-5-4-6-9-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
InChIKey
ZAVQMLQVNYVIRD-UHFFFAOYSA-N
Compound name
8-(6-pentylthian-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.22797 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23525 180.3
[M+Na]+ 337.21719 181.1
[M-H]- 313.22069 179.9
[M+NH4]+ 332.26179 194.5
[M+K]+ 353.19113 176.7
[M+H-H2O]+ 297.22523 173.3
[M+HCOO]- 359.22617 190.3
[M+CH3COO]- 373.24182 205.7
[M+Na-2H]- 335.20264 175.7
[M]+ 314.22742 181.5
[M]- 314.22852 181.5
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.