CID 229572

Methyl 11-(phenylsulfonyl)undecanoate

Structural Information

Molecular Formula
C18H28O4S
SMILES
COC(=O)CCCCCCCCCCS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C18H28O4S/c1-22-18(19)15-11-6-4-2-3-5-7-12-16-23(20,21)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3
InChIKey
AIPGECMSPJNWOV-UHFFFAOYSA-N
Compound name
methyl 11-(benzenesulfonyl)undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.17084 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17812 183.2
[M+Na]+ 363.16006 187.4
[M-H]- 339.16356 185.4
[M+NH4]+ 358.20466 196.9
[M+K]+ 379.13400 183.4
[M+H-H2O]+ 323.16810 175.7
[M+HCOO]- 385.16904 198.4
[M+CH3COO]- 399.18469 208.1
[M+Na-2H]- 361.14551 183.4
[M]+ 340.17029 190.9
[M]- 340.17139 190.9
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.