CID 279809

1587-09-3

Structural Information

Molecular Formula
C7H10N2O
SMILES
C1CCC2=NNC(=O)C2C1
InChI
InChI=1S/C7H10N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h5H,1-4H2,(H,9,10)
InChIKey
RSDWEZRGVYEMJI-UHFFFAOYSA-N
Compound name
2,3a,4,5,6,7-hexahydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

138.07932 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.08660 128.0
[M+Na]+ 161.06854 135.4
[M-H]- 137.07204 128.0
[M+NH4]+ 156.11314 149.0
[M+K]+ 177.04248 132.8
[M+H-H2O]+ 121.07658 121.5
[M+HCOO]- 183.07752 145.8
[M+CH3COO]- 197.09317 140.6
[M+Na-2H]- 159.05399 133.5
[M]+ 138.07877 122.7
[M]- 138.07987 122.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe