CID 21849441

4-octylphenethyl methanesulfonate

Structural Information

Molecular Formula
C17H28O3S
SMILES
CCCCCCCCC1=CC=C(C=C1)CCOS(=O)(=O)C
InChI
InChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-15-20-21(2,18)19/h10-13H,3-9,14-15H2,1-2H3
InChIKey
JDFKJMYGKUSROO-UHFFFAOYSA-N
Compound name
2-(4-octylphenyl)ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

312.1759 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18318 176.5
[M+Na]+ 335.16512 186.9
[M+NH4]+ 330.20972 183.1
[M+K]+ 351.13906 177.6
[M-H]- 311.16862 177.1
[M+Na-2H]- 333.15057 180.4
[M]+ 312.17535 178.6
[M]- 312.17645 178.6
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

patents stripe