CID 138991444

2309465-62-9

Structural Information

Molecular Formula
C12H20N4O2
SMILES
CC(C)(C)OC(=O)N1CC(CN2C(=CC=N2)C1)N
InChI
InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-6-9(13)7-16-10(8-15)4-5-14-16/h4-5,9H,6-8,13H2,1-3H3
InChIKey
XJIHOWQDWQYNKC-UHFFFAOYSA-N
Compound name
tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.15863 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.16591 157.5
[M+Na]+ 275.14785 163.2
[M-H]- 251.15135 159.1
[M+NH4]+ 270.19245 172.3
[M+K]+ 291.12179 165.3
[M+H-H2O]+ 235.15589 148.7
[M+HCOO]- 297.15683 173.0
[M+CH3COO]- 311.17248 196.6
[M+Na-2H]- 273.13330 160.3
[M]+ 252.15808 153.6
[M]- 252.15918 153.6
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.