CID 138394768

Dtxsid10920508

Structural Information

Molecular Formula
C18H24N2O4
SMILES
CCC1=CC(=CC(=C1C2(C(=O)N3CCOCCN3C2=O)O)CC)C
InChI
InChI=1S/C18H24N2O4/c1-4-13-10-12(3)11-14(5-2)15(13)18(23)16(21)19-6-8-24-9-7-20(19)17(18)22/h10-11,23H,4-9H2,1-3H3
InChIKey
XTDSHACLOHQSIG-UHFFFAOYSA-N
Compound name
8-(2,6-diethyl-4-methylphenyl)-8-hydroxy-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

332.1736 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18088 176.6
[M+Na]+ 355.16282 183.6
[M-H]- 331.16632 182.2
[M+NH4]+ 350.20742 190.1
[M+K]+ 371.13676 183.9
[M+H-H2O]+ 315.17086 168.8
[M+HCOO]- 377.17180 190.0
[M+CH3COO]- 391.18745 209.6
[M+Na-2H]- 353.14827 176.1
[M]+ 332.17305 174.5
[M]- 332.17415 174.5
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

No patent data available for this compound.