CID 118526814

1622426-20-3

Structural Information

Molecular Formula
C14H22N4O3
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)N2C=CC=N2
InChI
InChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-8-5-7-16(10-11-17)12(19)18-9-4-6-15-18/h4,6,9H,5,7-8,10-11H2,1-3H3
InChIKey
SREDUUSCWDQNQK-UHFFFAOYSA-N
Compound name
tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

294.1692 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.17648 166.1
[M+Na]+ 317.15842 169.9
[M-H]- 293.16192 168.4
[M+NH4]+ 312.20302 176.8
[M+K]+ 333.13236 172.6
[M+H-H2O]+ 277.16646 155.1
[M+HCOO]- 339.16740 178.9
[M+CH3COO]- 353.18305 199.2
[M+Na-2H]- 315.14387 166.6
[M]+ 294.16865 161.9
[M]- 294.16975 161.9
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.