CID 13754

Diazoxon

Structural Information

Molecular Formula
C12H21N2O4P
SMILES
CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C
InChI
InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
InChIKey
VBLJFQYCTRKKKF-UHFFFAOYSA-N
Compound name
diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

69
References

256
Patents

288.1239 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13118 168.0
[M+Na]+ 311.11312 175.3
[M-H]- 287.11662 167.8
[M+NH4]+ 306.15772 181.8
[M+K]+ 327.08706 174.9
[M+H-H2O]+ 271.12116 157.9
[M+HCOO]- 333.12210 192.4
[M+CH3COO]- 347.13775 203.6
[M+Na-2H]- 309.09857 169.2
[M]+ 288.12335 175.9
[M]- 288.12445 175.9
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.