CID 22079

Pirazinon

Structural Information

Molecular Formula
C12H21N2O3PS
SMILES
CCCC1=CC(=NC(=N1)C)OP(=S)(OCC)OCC
InChI
InChI=1S/C12H21N2O3PS/c1-5-8-11-9-12(14-10(4)13-11)17-18(19,15-6-2)16-7-3/h9H,5-8H2,1-4H3
InChIKey
AOIYMCGAKDGVHS-UHFFFAOYSA-N
Compound name
diethoxy-(2-methyl-6-propylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.10104 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10832 168.9
[M+Na]+ 327.09026 176.4
[M-H]- 303.09376 168.7
[M+NH4]+ 322.13486 182.8
[M+K]+ 343.06420 174.0
[M+H-H2O]+ 287.09830 158.7
[M+HCOO]- 349.09924 189.4
[M+CH3COO]- 363.11489 204.3
[M+Na-2H]- 325.07571 168.2
[M]+ 304.10049 177.7
[M]- 304.10159 177.7
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

patents stripe