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

24
Patents

253.14264 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.14992 156.9
[M+Na]+ 276.13186 162.7
[M-H]- 252.13536 156.4
[M+NH4]+ 271.17646 170.7
[M+K]+ 292.10580 163.5
[M+H-H2O]+ 236.13990 149.2
[M+HCOO]- 298.14084 169.5
[M+CH3COO]- 312.15649 189.2
[M+Na-2H]- 274.11731 159.3
[M]+ 253.14209 151.8
[M]- 253.14319 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