CID 201979

Bayer 56582

Structural Information

Molecular Formula
C11H17O3PS2
SMILES
CC1=CC(=C(C=C1)SC)CSP(=O)(OC)OC
InChI
InChI=1S/C11H17O3PS2/c1-9-5-6-11(16-4)10(7-9)8-17-15(12,13-2)14-3/h5-7H,8H2,1-4H3
InChIKey
XGWWGNFDTNLHBE-UHFFFAOYSA-N
Compound name
2-(dimethoxyphosphorylsulfanylmethyl)-4-methyl-1-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.03568 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.042956 158.9
[M+Na]+ 315.024898 166.5
[M-H]- 291.028404 161.3
[M+NH4]+ 310.069503 176.0
[M+K]+ 330.998838 162.9
[M+H-H2O]+ 275.032940 150.0
[M+HCOO]- 337.033881 176.9
[M+CH3COO]- 351.049531 200.5
[M+Na-2H]- 313.010346 157.2
[M]+ 292.03513142 166.8
[M]- 292.03622858 166.8
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.