CID 22062725

Schembl1150122

Structural Information

Molecular Formula
C12H27O2PS2
SMILES
CC(C)CC(C)OP(=S)(O)SC(C)CC(C)C
InChI
InChI=1S/C12H27O2PS2/c1-9(2)7-11(5)14-15(13,16)17-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H,13,16)
InChIKey
LCRXHMUGHYKRBW-UHFFFAOYSA-N
Compound name
hydroxy-(4-methylpentan-2-yloxy)-(4-methylpentan-2-ylsulfanyl)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

298.11902 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.126296 167.7
[M+Na]+ 321.108238 170.1
[M-H]- 297.111744 164.2
[M+NH4]+ 316.152843 183.1
[M+K]+ 337.082178 167.4
[M+H-H2O]+ 281.116280 159.4
[M+HCOO]- 343.117221 177.4
[M+CH3COO]- 357.132871 204.4
[M+Na-2H]- 319.093686 159.7
[M]+ 298.11847142 172.2
[M]- 298.11956858 172.2
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

patents stripe