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 173.0
[M+Na]+ 363.11944 178.8
[M-H]- 339.12294 174.9
[M+NH4]+ 358.16404 181.4
[M+K]+ 379.09338 180.2
[M+H-H2O]+ 323.12748 161.6
[M+HCOO]- 385.12842 180.6
[M+CH3COO]- 399.14407 207.3
[M+Na-2H]- 361.10489 174.8
[M]+ 340.12967 170.7
[M]- 340.13077 170.7
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.