CID 67269455

851376-80-2

Structural Information

Molecular Formula
C12H19N3O3
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)NNC2=O
InChI
InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-6-4-8-9(5-7-15)13-14-10(8)16/h4-7H2,1-3H3,(H2,13,14,16)
InChIKey
QZPVVPZGJVEPIG-UHFFFAOYSA-N
Compound name
tert-butyl 3-oxo-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

253.14264 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.149916 156.9
[M+Na]+ 276.131858 162.7
[M-H]- 252.135364 156.4
[M+NH4]+ 271.176463 170.7
[M+K]+ 292.105798 163.5
[M+H-H2O]+ 236.139900 149.2
[M+HCOO]- 298.140841 169.5
[M+CH3COO]- 312.156491 189.2
[M+Na-2H]- 274.117306 159.3
[M]+ 253.14209142 151.8
[M]- 253.14318858 151.8
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

patents stripe