CID 3761711

477863-08-4

Structural Information

Molecular Formula
C8H9N3O3
SMILES
C1CNC(=O)C2=CC(=NN2C1)C(=O)O
InChI
InChI=1S/C8H9N3O3/c12-7-6-4-5(8(13)14)10-11(6)3-1-2-9-7/h4H,1-3H2,(H,9,12)(H,13,14)
InChIKey
LFLRTNQEZPEXSH-UHFFFAOYSA-N
Compound name
4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.06439 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07167 137.7
[M+Na]+ 218.05361 144.6
[M-H]- 194.05711 137.4
[M+NH4]+ 213.09821 153.3
[M+K]+ 234.02755 145.6
[M+H-H2O]+ 178.06165 129.7
[M+HCOO]- 240.06259 153.0
[M+CH3COO]- 254.07824 179.4
[M+Na-2H]- 216.03906 141.2
[M]+ 195.06384 131.9
[M]- 195.06494 131.9
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.