CID 91426

Heptyl sulfoxide

Structural Information

Molecular Formula
C14H30OS
SMILES
CCCCCCCS(=O)CCCCCCC
InChI
InChI=1S/C14H30OS/c1-3-5-7-9-11-13-16(15)14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKey
UVMACQYJONOGQU-UHFFFAOYSA-N
Compound name
1-heptylsulfinylheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

246.20174 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.209016 162.9
[M+Na]+ 269.190958 166.8
[M-H]- 245.194464 161.9
[M+NH4]+ 264.235563 181.0
[M+K]+ 285.164898 163.7
[M+H-H2O]+ 229.199000 156.7
[M+HCOO]- 291.199941 178.0
[M+CH3COO]- 305.215591 197.1
[M+Na-2H]- 267.176406 161.1
[M]+ 246.20119142 169.4
[M]- 246.20228858 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe