CID 472618

3-chloro-11-cyclopropyl-6-methyl-pyrido[[?]]pyridazino[[?]][1,4]diazepin-5-one

Structural Information

Molecular Formula
C14H12ClN5O
SMILES
CN1C2=C(N=CC=C2)N(C3=NN=C(C=C3C1=O)Cl)C4CC4
InChI
InChI=1S/C14H12ClN5O/c1-19-10-3-2-6-16-13(10)20(8-4-5-8)12-9(14(19)21)7-11(15)17-18-12/h2-3,6-8H,4-5H2,1H3
InChIKey
CWNDLNOMLZYLMG-UHFFFAOYSA-N
Compound name
6-chloro-2-cyclopropyl-10-methyl-2,4,5,10,15-pentazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07303 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08031 179.9
[M+Na]+ 324.06225 193.3
[M-H]- 300.06575 183.0
[M+NH4]+ 319.10685 186.5
[M+K]+ 340.03619 189.0
[M+H-H2O]+ 284.07029 167.7
[M+HCOO]- 346.07123 190.3
[M+CH3COO]- 360.08688 188.9
[M+Na-2H]- 322.04770 184.3
[M]+ 301.07248 181.5
[M]- 301.07358 181.5
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.