CID 163109791

8-(5-hexylthiophen-2-yl)octanoic acid

Structural Information

Molecular Formula
C18H30O2S
SMILES
CCCCCCC1=CC=C(S1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O2S/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)
InChIKey
IPHMYTYOJLRBNJ-UHFFFAOYSA-N
Compound name
8-(5-hexylthiophen-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.19666 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20394 180.0
[M+Na]+ 333.18588 184.1
[M-H]- 309.18938 180.9
[M+NH4]+ 328.23048 196.6
[M+K]+ 349.15982 179.2
[M+H-H2O]+ 293.19392 173.3
[M+HCOO]- 355.19486 195.1
[M+CH3COO]- 369.21051 204.5
[M+Na-2H]- 331.17133 175.7
[M]+ 310.19611 186.2
[M]- 310.19721 186.2
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.