CID 104933550

1690979-77-1

Structural Information

Molecular Formula
C15H21ClN4O3
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)C2=NN=C(C=C2)Cl
InChI
InChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(22)20-8-4-7-19(9-10-20)13(21)11-5-6-12(16)18-17-11/h5-6H,4,7-10H2,1-3H3
InChIKey
PNUJZBNSVPUULT-UHFFFAOYSA-N
Compound name
tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.13022 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13750 175.4
[M+Na]+ 363.11944 184.5
[M+NH4]+ 358.16404 179.2
[M+K]+ 379.09338 181.9
[M-H]- 339.12294 174.4
[M+Na-2H]- 361.10489 179.5
[M]+ 340.12967 176.4
[M]- 340.13077 176.4
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.