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]+ 341.178116 183.2
[M+Na]+ 363.160058 187.4
[M-H]- 339.163564 185.4
[M+NH4]+ 358.204663 196.9
[M+K]+ 379.133998 183.4
[M+H-H2O]+ 323.168100 175.7
[M+HCOO]- 385.169041 198.4
[M+CH3COO]- 399.184691 208.1
[M+Na-2H]- 361.145506 183.4
[M]+ 340.17029142 190.9
[M]- 340.17138858 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.