CID 210326

Pinoxaden

Structural Information

Molecular Formula
C23H32N2O4
SMILES
CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C
InChI
InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
InChIKey
MGOHCFMYLBAPRN-UHFFFAOYSA-N
Compound name
[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

26
References

19825
Patents

400.2362 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.24348 196.6
[M+Na]+ 423.22542 203.2
[M-H]- 399.22892 203.8
[M+NH4]+ 418.27002 206.7
[M+K]+ 439.19936 204.7
[M+H-H2O]+ 383.23346 188.8
[M+HCOO]- 445.23440 210.3
[M+CH3COO]- 459.25005 225.6
[M+Na-2H]- 421.21087 194.9
[M]+ 400.23565 199.2
[M]- 400.23675 199.2
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

No patent data available for this compound.