CID 21849441

162358-06-7

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

24
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 175.5
[M+Na]+ 335.16512 181.2
[M-H]- 311.16862 178.2
[M+NH4]+ 330.20972 191.0
[M+K]+ 351.13906 177.0
[M+H-H2O]+ 295.17316 168.5
[M+HCOO]- 357.17410 191.7
[M+CH3COO]- 371.18975 205.0
[M+Na-2H]- 333.15057 176.5
[M]+ 312.17535 183.2
[M]- 312.17645 183.2
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

patents stripe