CID 138394769

Dtxsid80920510

Structural Information

Molecular Formula
C18H24N2O4
SMILES
CCC1=CC(=CC(=C1C2C(=O)N3CCOCCN3C2=O)CC)CO
InChI
InChI=1S/C18H24N2O4/c1-3-13-9-12(11-21)10-14(4-2)15(13)16-17(22)19-5-7-24-8-6-20(19)18(16)23/h9-10,16,21H,3-8,11H2,1-2H3
InChIKey
VRDNISIPMVBPNW-UHFFFAOYSA-N
Compound name
8-[2,6-diethyl-4-(hydroxymethyl)phenyl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1736 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18088 178.0
[M+Na]+ 355.16282 184.0
[M-H]- 331.16632 183.3
[M+NH4]+ 350.20742 189.6
[M+K]+ 371.13676 184.6
[M+H-H2O]+ 315.17086 169.9
[M+HCOO]- 377.17180 191.4
[M+CH3COO]- 391.18745 210.1
[M+Na-2H]- 353.14827 176.2
[M]+ 332.17305 175.6
[M]- 332.17415 175.6
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.