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]+ 333.180876 178.0
[M+Na]+ 355.162818 184.0
[M-H]- 331.166324 183.3
[M+NH4]+ 350.207423 189.6
[M+K]+ 371.136758 184.6
[M+H-H2O]+ 315.170860 169.9
[M+HCOO]- 377.171801 191.4
[M+CH3COO]- 391.187451 210.1
[M+Na-2H]- 353.148266 176.2
[M]+ 332.17305142 175.6
[M]- 332.17414858 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.