CID 86955

Brn 1858653

Structural Information

Molecular Formula
C5H9OPS3
SMILES
CSP(=O)(SC)SCC#C
InChI
InChI=1S/C5H9OPS3/c1-4-5-10-7(6,8-2)9-3/h1H,5H2,2-3H3
InChIKey
ZLJAMTLREAVFKX-UHFFFAOYSA-N
Compound name
3-bis(methylsulfanyl)phosphorylsulfanylprop-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.95532 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.96260 140.2
[M+Na]+ 234.94454 149.9
[M-H]- 210.94804 140.4
[M+NH4]+ 229.98914 158.2
[M+K]+ 250.91848 146.9
[M+H-H2O]+ 194.95258 127.7
[M+HCOO]- 256.95352 147.6
[M+CH3COO]- 270.96917 193.3
[M+Na-2H]- 232.92999 138.1
[M]+ 211.95477 138.6
[M]- 211.95587 138.6
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

No patent data available for this compound.