CID 65602

Tioctilate

Structural Information

Molecular Formula
C15H22OS
SMILES
CCCCCCCCSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H22OS/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKey
RBWOKKSOBWYZQH-UHFFFAOYSA-N
Compound name
S-octyl benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

449
Patents

250.13913 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.14641 160.1
[M+Na]+ 273.12835 165.2
[M-H]- 249.13185 162.8
[M+NH4]+ 268.17295 177.9
[M+K]+ 289.10229 161.2
[M+H-H2O]+ 233.13639 153.2
[M+HCOO]- 295.13733 176.8
[M+CH3COO]- 309.15298 194.5
[M+Na-2H]- 271.11380 160.6
[M]+ 250.13858 164.3
[M]- 250.13968 164.3
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.