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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	154.097486	130.4
[M+Na]+	176.079428	136.6
[M-H]-	152.082934	128.3
[M+NH4]+	171.124033	146.9
[M+K]+	192.053368	135.8
[M+H-H2O]+	136.087470	122.5
[M+HCOO]-	198.088411	144.9
[M+CH3COO]-	212.104061	140.9
[M+Na-2H]-	174.064876	135.4
[M]+	153.08966142	120.7
[M]-	153.09075858	120.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.