CID 51072221

1609406-47-4

Structural Information

Molecular Formula
C7H11N3O
SMILES
C1CNCCC2=C1C(=O)NN2
InChI
InChI=1S/C7H11N3O/c11-7-5-1-3-8-4-2-6(5)9-10-7/h8H,1-4H2,(H2,9,10,11)
InChIKey
WUOZWHQSSQVLPW-UHFFFAOYSA-N
Compound name
2,4,5,6,7,8-hexahydro-1H-pyrazolo[3,4-d]azepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.09021 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.09749 130.4
[M+Na]+ 176.07943 136.6
[M-H]- 152.08293 128.3
[M+NH4]+ 171.12403 146.9
[M+K]+ 192.05337 135.8
[M+H-H2O]+ 136.08747 122.5
[M+HCOO]- 198.08841 144.9
[M+CH3COO]- 212.10406 140.9
[M+Na-2H]- 174.06488 135.4
[M]+ 153.08966 120.7
[M]- 153.09076 120.7
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.