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

19742
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

literature stripe

Patent stripe

patents stripe