CID 487377

5h-pyridazino[3,4-b][1,5]benzodiazepin-5-one, 3-chloro-6-ethyl-6,11-dihydro-8-methyl-11-propyl-

Structural Information

Molecular Formula
C17H19ClN4O
SMILES
CCCN1C2=C(C=C(C=C2)C)N(C(=O)C3=CC(=NN=C31)Cl)CC
InChI
InChI=1S/C17H19ClN4O/c1-4-8-22-13-7-6-11(3)9-14(13)21(5-2)17(23)12-10-15(18)19-20-16(12)22/h6-7,9-10H,4-5,8H2,1-3H3
InChIKey
BMWCFDDTRTYBOJ-UHFFFAOYSA-N
Compound name
3-chloro-6-ethyl-8-methyl-11-propylpyridazino[3,4-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.12473 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.13201 177.2
[M+Na]+ 353.11395 189.3
[M-H]- 329.11745 178.9
[M+NH4]+ 348.15855 189.2
[M+K]+ 369.08789 186.5
[M+H-H2O]+ 313.12199 166.7
[M+HCOO]- 375.12293 187.7
[M+CH3COO]- 389.13858 187.2
[M+Na-2H]- 351.09940 181.2
[M]+ 330.12418 179.6
[M]- 330.12528 179.6
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.