CID 3039872

Brn 0664779

Structural Information

Molecular Formula
C7H10BrN2O3PS2
SMILES
COP(=S)(OC)SCN1C(=O)C=CC(=N1)Br
InChI
InChI=1S/C7H10BrN2O3PS2/c1-12-14(15,13-2)16-5-10-7(11)4-3-6(8)9-10/h3-4H,5H2,1-2H3
InChIKey
PESYXCZMIFLYLZ-UHFFFAOYSA-N
Compound name
6-bromo-2-(dimethoxyphosphinothioylsulfanylmethyl)pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.90536 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.91264 147.1
[M+Na]+ 366.89458 160.5
[M-H]- 342.89808 150.5
[M+NH4]+ 361.93918 163.7
[M+K]+ 382.86852 147.7
[M+H-H2O]+ 326.90262 144.4
[M+HCOO]- 388.90356 162.3
[M+CH3COO]- 402.91921 202.1
[M+Na-2H]- 364.88003 149.8
[M]+ 343.90481 171.6
[M]- 343.90591 171.6
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.