CID 211152

Brn 0671622

Structural Information

Molecular Formula
C9H14ClN2O4PS
SMILES
CCOP(=O)(OCC)SCN1C(=O)C=CC(=N1)Cl
InChI
InChI=1S/C9H14ClN2O4PS/c1-3-15-17(14,16-4-2)18-7-12-9(13)6-5-8(10)11-12/h5-6H,3-4,7H2,1-2H3
InChIKey
QUWDLRYYZKFAFW-UHFFFAOYSA-N
Compound name
6-chloro-2-(diethoxyphosphorylsulfanylmethyl)pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.01004 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.01732 160.0
[M+Na]+ 334.99926 169.5
[M-H]- 311.00276 160.6
[M+NH4]+ 330.04386 174.3
[M+K]+ 350.97320 166.1
[M+H-H2O]+ 295.00730 151.1
[M+HCOO]- 357.00824 177.3
[M+CH3COO]- 371.02389 200.3
[M+Na-2H]- 332.98471 161.0
[M]+ 312.00949 170.1
[M]- 312.01059 170.1
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