CID 40505270

Ethyl 4-oxo-4h,5h,6h,7h,8h-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

Structural Information

Molecular Formula
C10H13N3O3
SMILES
CCOC(=O)C1=NN2CCCNC(=O)C2=C1
InChI
InChI=1S/C10H13N3O3/c1-2-16-10(15)7-6-8-9(14)11-4-3-5-13(8)12-7/h6H,2-5H2,1H3,(H,11,14)
InChIKey
VXXLFPXJBMIPSZ-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.09569 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.102966 145.5
[M+Na]+ 246.084908 152.1
[M-H]- 222.088414 146.2
[M+NH4]+ 241.129513 160.8
[M+K]+ 262.058848 153.4
[M+H-H2O]+ 206.092950 137.1
[M+HCOO]- 268.093891 161.7
[M+CH3COO]- 282.109541 186.7
[M+Na-2H]- 244.070356 148.6
[M]+ 223.09514142 142.1
[M]- 223.09623858 142.1
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

No patent data available for this compound.