CID 3039873

Phosphorodithioic acid, o,o-diethyl ester, s-ester with 6-bromo-2-(mercaptomethyl)-3(2h)-pyridazinone

Structural Information

Molecular Formula
C9H14BrN2O3PS2
SMILES
CCOP(=S)(OCC)SCN1C(=O)C=CC(=N1)Br
InChI
InChI=1S/C9H14BrN2O3PS2/c1-3-14-16(17,15-4-2)18-7-12-9(13)6-5-8(10)11-12/h5-6H,3-4,7H2,1-2H3
InChIKey
GCZWRFIISHFFSP-UHFFFAOYSA-N
Compound name
6-bromo-2-(diethoxyphosphinothioylsulfanylmethyl)pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.93668 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.94396 155.6
[M+Na]+ 394.92590 168.2
[M-H]- 370.92940 158.6
[M+NH4]+ 389.97050 171.1
[M+K]+ 410.89984 155.0
[M+H-H2O]+ 354.93394 152.6
[M+HCOO]- 416.93488 170.2
[M+CH3COO]- 430.95053 207.6
[M+Na-2H]- 392.91135 157.4
[M]+ 371.93613 180.7
[M]- 371.93723 180.7
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.