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]+ 293.04296 158.9
[M+Na]+ 315.02490 166.5
[M-H]- 291.02840 161.3
[M+NH4]+ 310.06950 176.0
[M+K]+ 330.99884 162.9
[M+H-H2O]+ 275.03294 150.0
[M+HCOO]- 337.03388 176.9
[M+CH3COO]- 351.04953 200.5
[M+Na-2H]- 313.01035 157.2
[M]+ 292.03513 166.8
[M]- 292.03623 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.