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]+ 295.176476 166.1
[M+Na]+ 317.158418 169.9
[M-H]- 293.161924 168.4
[M+NH4]+ 312.203023 176.8
[M+K]+ 333.132358 172.6
[M+H-H2O]+ 277.166460 155.1
[M+HCOO]- 339.167401 178.9
[M+CH3COO]- 353.183051 199.2
[M+Na-2H]- 315.143866 166.6
[M]+ 294.16865142 161.9
[M]- 294.16974858 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

literature stripe

Patent stripe

patents stripe