CID 20056437

Pyriminobac [iso]

Structural Information

Molecular Formula
C16H17N3O6
SMILES
CC(=NOC)C1=C(C(=CC=C1)OC2=NC(=CC(=N2)OC)OC)C(=O)O
InChI
InChI=1S/C16H17N3O6/c1-9(19-24-4)10-6-5-7-11(14(10)15(20)21)25-16-17-12(22-2)8-13(18-16)23-3/h5-8H,1-4H3,(H,20,21)
InChIKey
DEIKMOQTJBGGAX-UHFFFAOYSA-N
Compound name
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7774
Patents

347.11172 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.118996 176.9
[M+Na]+ 370.100938 184.4
[M-H]- 346.104444 181.6
[M+NH4]+ 365.145543 186.8
[M+K]+ 386.074878 183.5
[M+H-H2O]+ 330.108980 166.8
[M+HCOO]- 392.109921 198.4
[M+CH3COO]- 406.125571 215.4
[M+Na-2H]- 368.086386 179.7
[M]+ 347.11117142 184.2
[M]- 347.11226858 184.2
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