CID 2767855

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

Structural Information

Molecular Formula
C9H11N3O3
SMILES
COC(=O)C1=NN2CCCNC(=O)C2=C1
InChI
InChI=1S/C9H11N3O3/c1-15-9(14)6-5-7-8(13)10-3-2-4-12(7)11-6/h5H,2-4H2,1H3,(H,10,13)
InChIKey
VWXQPZYUOQXYLQ-UHFFFAOYSA-N
Compound name
methyl 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

6
References

3
Patents

209.08005 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.08733 141.2
[M+Na]+ 232.06927 148.1
[M-H]- 208.07277 142.0
[M+NH4]+ 227.11387 157.0
[M+K]+ 248.04321 149.7
[M+H-H2O]+ 192.07731 132.9
[M+HCOO]- 254.07825 157.6
[M+CH3COO]- 268.09390 183.9
[M+Na-2H]- 230.05472 144.7
[M]+ 209.07950 137.4
[M]- 209.08060 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe