CID 198312

Brn 0844049

Structural Information

Molecular Formula
C16H21N2O4PS
SMILES
CCOP(=S)(OCC)OC1=NN=C(C(=C1)C)OC2=CC=CC=C2C
InChI
InChI=1S/C16H21N2O4PS/c1-5-19-23(24,20-6-2)22-15-11-13(4)16(18-17-15)21-14-10-8-7-9-12(14)3/h7-11H,5-6H2,1-4H3
InChIKey
XTSAEDHPHYFRIH-UHFFFAOYSA-N
Compound name
diethoxy-[5-methyl-6-(2-methylphenoxy)pyridazin-3-yl]oxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.09598 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10326 183.5
[M+Na]+ 391.08520 191.1
[M-H]- 367.08870 186.6
[M+NH4]+ 386.12980 194.3
[M+K]+ 407.05914 187.9
[M+H-H2O]+ 351.09324 171.7
[M+HCOO]- 413.09418 204.3
[M+CH3COO]- 427.10983 215.2
[M+Na-2H]- 389.07065 183.0
[M]+ 368.09543 192.4
[M]- 368.09653 192.4
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.