CID 69422

Diheptyl sulfide

Structural Information

Molecular Formula
C14H30S
SMILES
CCCCCCCSCCCCCCC
InChI
InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKey
LEMIDOZYVQXGLI-UHFFFAOYSA-N
Compound name
1-heptylsulfanylheptane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

381
Patents

230.20682 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.21410 159.3
[M+Na]+ 253.19604 163.3
[M-H]- 229.19954 158.3
[M+NH4]+ 248.24064 178.3
[M+K]+ 269.16998 160.1
[M+H-H2O]+ 213.20408 153.2
[M+HCOO]- 275.20502 175.1
[M+CH3COO]- 289.22067 195.4
[M+Na-2H]- 251.18149 158.7
[M]+ 230.20627 165.7
[M]- 230.20737 165.7
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