CID 4367869

Oils, melaleuca

Structural Information

Molecular Formula
C14H31O2PS2
SMILES
CCCCCCCOP(=S)(OCCCCCCC)S
InChI
InChI=1S/C14H31O2PS2/c1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,18,19)
InChIKey
KXKYPMWKQXTEEX-UHFFFAOYSA-N
Compound name
diheptoxy-sulfanyl-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

279
Patents

326.1503 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15758 176.8
[M+Na]+ 349.13952 180.3
[M-H]- 325.14302 174.4
[M+NH4]+ 344.18412 192.4
[M+K]+ 365.11346 175.9
[M+H-H2O]+ 309.14756 167.5
[M+HCOO]- 371.14850 191.8
[M+CH3COO]- 385.16415 209.8
[M+Na-2H]- 347.12497 172.0
[M]+ 326.14975 186.3
[M]- 326.15085 186.3
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