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]+ 224.10297 145.5
[M+Na]+ 246.08491 152.1
[M-H]- 222.08841 146.2
[M+NH4]+ 241.12951 160.8
[M+K]+ 262.05885 153.4
[M+H-H2O]+ 206.09295 137.1
[M+HCOO]- 268.09389 161.7
[M+CH3COO]- 282.10954 186.7
[M+Na-2H]- 244.07036 148.6
[M]+ 223.09514 142.1
[M]- 223.09624 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.