CID 377439

Nsc658892

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CCN1C2=C(C(=N1)C)NC(=O)CNC2=O
InChI
InChI=1S/C9H12N4O2/c1-3-13-8-7(5(2)12-13)11-6(14)4-10-9(8)15/h3-4H2,1-2H3,(H,10,15)(H,11,14)
InChIKey
LHAKBWLTJSZAGY-UHFFFAOYSA-N
Compound name
1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-e][1,4]diazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.09602 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 145.2
[M+Na]+ 231.08524 154.0
[M-H]- 207.08874 144.0
[M+NH4]+ 226.12984 159.8
[M+K]+ 247.05918 153.6
[M+H-H2O]+ 191.09328 136.2
[M+HCOO]- 253.09422 159.6
[M+CH3COO]- 267.10987 184.5
[M+Na-2H]- 229.07069 147.6
[M]+ 208.09547 140.3
[M]- 208.09657 140.3
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.