CID 11498742

243973-19-5

Structural Information

Molecular Formula
C18H24N2O3
SMILES
CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)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/h10-11,21H,4-9H2,1-3H3
InChIKey
YWZBGRYDSPLRHR-UHFFFAOYSA-N
Compound name
8-(2,6-diethyl-4-methylphenyl)-9-hydroxy-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

316.17868 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.185956 174.4
[M+Na]+ 339.167898 182.4
[M-H]- 315.171404 180.6
[M+NH4]+ 334.212503 187.1
[M+K]+ 355.141838 182.7
[M+H-H2O]+ 299.175940 166.6
[M+HCOO]- 361.176881 190.3
[M+CH3COO]- 375.192531 208.0
[M+Na-2H]- 337.153346 174.3
[M]+ 316.17813142 174.1
[M]- 316.17922858 174.1
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

patents stripe