CID 87659

Stauffer n-4548

Structural Information

Molecular Formula
C9H12ClOPS3
SMILES
COP(=S)(C)SCSC1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H12ClOPS3/c1-11-12(2,13)15-7-14-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3
InChIKey
LDDXKEFYDGMFAI-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)sulfanylmethylsulfanyl-methoxy-methyl-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.94763 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.95491 151.5
[M+Na]+ 320.93685 159.8
[M-H]- 296.94035 153.7
[M+NH4]+ 315.98145 168.8
[M+K]+ 336.91079 152.3
[M+H-H2O]+ 280.94489 144.1
[M+HCOO]- 342.94583 159.7
[M+CH3COO]- 356.96148 198.6
[M+Na-2H]- 318.92230 149.7
[M]+ 297.94708 155.9
[M]- 297.94818 155.9
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