CID 118526607

1622426-21-4

Structural Information

Molecular Formula
C15H24N4O3
SMILES
CC1=CN(N=C1)C(=O)N2CCCN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H24N4O3/c1-12-10-16-19(11-12)13(20)17-6-5-7-18(9-8-17)14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3
InChIKey
CXPKONGEDQYMCW-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

308.18484 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.19212 170.1
[M+Na]+ 331.17406 174.4
[M-H]- 307.17756 172.7
[M+NH4]+ 326.21866 180.6
[M+K]+ 347.14800 176.9
[M+H-H2O]+ 291.18210 159.3
[M+HCOO]- 353.18304 182.6
[M+CH3COO]- 367.19869 203.1
[M+Na-2H]- 329.15951 169.5
[M]+ 308.18429 166.7
[M]- 308.18539 166.7
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