CID 11186156

8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione

Structural Information

Molecular Formula
C18H24N2O3
SMILES
CCC1=CC(=CC(=C1C2C(=O)N3CCOCCN3C2=O)CC)C
InChI
InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3
InChIKey
QHUWVQWAKAJLTJ-UHFFFAOYSA-N
Compound name
8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

152
Patents

316.17868 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.18596 174.3
[M+Na]+ 339.16790 181.0
[M-H]- 315.17140 180.9
[M+NH4]+ 334.21250 187.3
[M+K]+ 355.14184 181.4
[M+H-H2O]+ 299.17594 166.2
[M+HCOO]- 361.17688 189.0
[M+CH3COO]- 375.19253 210.2
[M+Na-2H]- 337.15335 172.8
[M]+ 316.17813 172.2
[M]- 316.17923 172.2
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.