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]+ 341.137496 173.0
[M+Na]+ 363.119438 178.8
[M-H]- 339.122944 174.9
[M+NH4]+ 358.164043 181.4
[M+K]+ 379.093378 180.2
[M+H-H2O]+ 323.127480 161.6
[M+HCOO]- 385.128421 180.6
[M+CH3COO]- 399.144071 207.3
[M+Na-2H]- 361.104886 174.8
[M]+ 340.12967142 170.7
[M]- 340.13076858 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.