CID 3059280

76269-67-5

Structural Information

Molecular Formula
C16H21N2O4PS2
SMILES
CCCSP(=S)(OCC)OC1=C(C(=O)N(N=C1)C2=CC=CC=C2)OC
InChI
InChI=1S/C16H21N2O4PS2/c1-4-11-25-23(24,21-5-2)22-14-12-17-18(16(19)15(14)20-3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKey
LVESZWKAEIKEHT-UHFFFAOYSA-N
Compound name
5-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-methoxy-2-phenylpyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.06802 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.07530 184.6
[M+Na]+ 423.05724 192.1
[M-H]- 399.06074 187.2
[M+NH4]+ 418.10184 194.3
[M+K]+ 439.03118 186.7
[M+H-H2O]+ 383.06528 173.1
[M+HCOO]- 445.06622 200.5
[M+CH3COO]- 459.08187 218.4
[M+Na-2H]- 421.04269 182.9
[M]+ 400.06747 193.0
[M]- 400.06857 193.0
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.