CID 198311

Brn 0856093

Structural Information

Molecular Formula
C14H16N3O6PS
SMILES
CCOP(=S)(OCC)OC1=NN=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H16N3O6PS/c1-3-20-24(25,21-4-2)23-14-10-9-13(15-16-14)22-12-7-5-11(6-8-12)17(18)19/h5-10H,3-4H2,1-2H3
InChIKey
MJZYMZFCPYVXHY-UHFFFAOYSA-N
Compound name
diethoxy-[6-(4-nitrophenoxy)pyridazin-3-yl]oxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.04974 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05702 180.2
[M+Na]+ 408.03896 185.1
[M-H]- 384.04246 183.5
[M+NH4]+ 403.08356 188.6
[M+K]+ 424.01290 178.7
[M+H-H2O]+ 368.04700 172.5
[M+HCOO]- 430.04794 202.5
[M+CH3COO]- 444.06359 209.3
[M+Na-2H]- 406.02441 185.4
[M]+ 385.04919 185.5
[M]- 385.05029 185.5
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.