CID 334636

86144-46-9

Structural Information

Molecular Formula
C15H19N3O3
SMILES
CCOC1=CC=C(C=C1)N2CC(=O)N3CCCN3C(=O)C2
InChI
InChI=1S/C15H19N3O3/c1-2-21-13-6-4-12(5-7-13)16-10-14(19)17-8-3-9-18(17)15(20)11-16/h4-7H,2-3,8-11H2,1H3
InChIKey
OQNUWLCNRPTUJD-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-4,7,8,9-tetrahydro-2H-pyrazolo[1,2-a][1,2,5]triazepine-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.14264 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.149916 166.0
[M+Na]+ 312.131858 172.2
[M-H]- 288.135364 170.5
[M+NH4]+ 307.176463 179.3
[M+K]+ 328.105798 172.2
[M+H-H2O]+ 272.139900 156.2
[M+HCOO]- 334.140841 181.4
[M+CH3COO]- 348.156491 175.9
[M+Na-2H]- 310.117306 166.6
[M]+ 289.14209142 162.2
[M]- 289.14318858 162.2
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.