CID 92172

2-pentanol, 4-methyl-, hydrogen phosphorodithioate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

913
Patents

298.11902 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12630 167.1
[M+Na]+ 321.10824 170.1
[M-H]- 297.11174 165.2
[M+NH4]+ 316.15284 183.4
[M+K]+ 337.08218 168.3
[M+H-H2O]+ 281.11628 158.7
[M+HCOO]- 343.11722 178.4
[M+CH3COO]- 357.13287 207.0
[M+Na-2H]- 319.09369 159.6
[M]+ 298.11847 173.6
[M]- 298.11957 173.6
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