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]+ 212.962596 140.2
[M+Na]+ 234.944538 149.9
[M-H]- 210.948044 140.4
[M+NH4]+ 229.989143 158.2
[M+K]+ 250.918478 146.9
[M+H-H2O]+ 194.952580 127.7
[M+HCOO]- 256.953521 147.6
[M+CH3COO]- 270.969171 193.3
[M+Na-2H]- 232.929986 138.1
[M]+ 211.95477142 138.6
[M]- 211.95586858 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.