CID 3039868

Brn 0819197

Structural Information

Molecular Formula
C13H15N2O3PS2
SMILES
COP(=S)(OC)SCN1C(=O)C=CC(=N1)C2=CC=CC=C2
InChI
InChI=1S/C13H15N2O3PS2/c1-17-19(20,18-2)21-10-15-13(16)9-8-12(14-15)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKey
LAQIMLKRFQBCJD-UHFFFAOYSA-N
Compound name
2-(dimethoxyphosphinothioylsulfanylmethyl)-6-phenylpyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.02618 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.03346 169.1
[M+Na]+ 365.01540 177.6
[M-H]- 341.01890 172.1
[M+NH4]+ 360.06000 181.1
[M+K]+ 380.98934 172.3
[M+H-H2O]+ 325.02344 158.2
[M+HCOO]- 387.02438 185.9
[M+CH3COO]- 401.04003 206.5
[M+Na-2H]- 363.00085 168.8
[M]+ 342.02563 174.8
[M]- 342.02673 174.8
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.