CID 136227261

7'-methyl-2',3',4',6'-tetrahydrospiro[cyclohexane-1,1'-pyrazolo[3,4-b]pyridine]-3'-one

Structural Information

Molecular Formula
C12H17N3O
SMILES
CC1=C2C(=NN1)NC(=O)CC23CCCCC3
InChI
InChI=1S/C12H17N3O/c1-8-10-11(15-14-8)13-9(16)7-12(10)5-3-2-4-6-12/h2-7H2,1H3,(H2,13,14,15,16)
InChIKey
LECZXRXHELRVBO-UHFFFAOYSA-N
Compound name
3-methylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,1'-cyclohexane]-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.13716 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.14444 152.9
[M+Na]+ 242.12638 159.6
[M-H]- 218.12988 152.1
[M+NH4]+ 237.17098 170.9
[M+K]+ 258.10032 154.3
[M+H-H2O]+ 202.13442 144.8
[M+HCOO]- 264.13536 164.7
[M+CH3COO]- 278.15101 162.6
[M+Na-2H]- 240.11183 156.1
[M]+ 219.13661 144.1
[M]- 219.13771 144.1
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.