CID 4370463

Heptanoic acid, 7-(octylthio)-

Structural Information

Molecular Formula
C15H30O2S
SMILES
CCCCCCCCSCCCCCCC(=O)O
InChI
InChI=1S/C15H30O2S/c1-2-3-4-5-7-10-13-18-14-11-8-6-9-12-15(16)17/h2-14H2,1H3,(H,16,17)
InChIKey
OIRGGNWJFYSVSO-UHFFFAOYSA-N
Compound name
7-octylsulfanylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.19666 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20394 170.3
[M+Na]+ 297.18588 177.5
[M+NH4]+ 292.23048 176.6
[M+K]+ 313.15982 168.6
[M-H]- 273.18938 168.7
[M+Na-2H]- 295.17133 170.2
[M]+ 274.19611 171.0
[M]- 274.19721 171.0
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.