CID 302595

8-(3-octylthiiran-2-yl)octanoic acid

Structural Information

Molecular Formula
C18H34O2S
SMILES
CCCCCCCCC1C(S1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O2S/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
InChIKey
DHJUGHFMUPDPHT-UHFFFAOYSA-N
Compound name
8-(3-octylthiiran-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

314.22797 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23525 173.3
[M+Na]+ 337.21719 177.6
[M-H]- 313.22069 174.7
[M+NH4]+ 332.26179 183.4
[M+K]+ 353.19113 172.0
[M+H-H2O]+ 297.22523 165.8
[M+HCOO]- 359.22617 186.7
[M+CH3COO]- 373.24182 209.7
[M+Na-2H]- 335.20264 170.2
[M]+ 314.22742 182.1
[M]- 314.22852 182.1
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