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

131
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

literature stripe

Patent stripe

patents stripe