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

59
Patents

316.17868 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.18596 174.4
[M+Na]+ 339.16790 182.4
[M-H]- 315.17140 180.6
[M+NH4]+ 334.21250 187.1
[M+K]+ 355.14184 182.7
[M+H-H2O]+ 299.17594 166.6
[M+HCOO]- 361.17688 190.3
[M+CH3COO]- 375.19253 208.0
[M+Na-2H]- 337.15335 174.3
[M]+ 316.17813 174.1
[M]- 316.17923 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