CID 201394

Bayer 30554

Structural Information

Molecular Formula
C9H13O4PS2
SMILES
COP(=S)(C)OC1=CC=C(C=C1)S(=O)(=O)C
InChI
InChI=1S/C9H13O4PS2/c1-12-14(2,15)13-8-4-6-9(7-5-8)16(3,10)11/h4-7H,1-3H3
InChIKey
WCASBNKBTQYJSW-UHFFFAOYSA-N
Compound name
methoxy-methyl-(4-methylsulfonylphenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

279.9993 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.00658 155.1
[M+Na]+ 302.98852 163.3
[M-H]- 278.99202 157.7
[M+NH4]+ 298.03312 172.2
[M+K]+ 318.96246 159.9
[M+H-H2O]+ 262.99656 146.7
[M+HCOO]- 324.99750 172.9
[M+CH3COO]- 339.01315 194.2
[M+Na-2H]- 300.97397 156.4
[M]+ 279.99875 161.4
[M]- 279.99985 161.4
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