CID 487375

5h-pyridazino[3,4-b][1,5]benzodiazepin-5-one, 3-chloro-6,11-dihydro-6,11-dipropyl-

Structural Information

Molecular Formula
C17H19ClN4O
SMILES
CCCN1C2=CC=CC=C2N(C(=O)C3=CC(=NN=C31)Cl)CCC
InChI
InChI=1S/C17H19ClN4O/c1-3-9-21-13-7-5-6-8-14(13)22(10-4-2)17(23)12-11-15(18)19-20-16(12)21/h5-8,11H,3-4,9-10H2,1-2H3
InChIKey
NCBRWWZYTQNNLN-UHFFFAOYSA-N
Compound name
3-chloro-6,11-dipropylpyridazino[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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.13201 176.6
[M+Na]+ 353.11395 187.9
[M-H]- 329.11745 177.9
[M+NH4]+ 348.15855 188.4
[M+K]+ 369.08789 184.9
[M+H-H2O]+ 313.12199 165.8
[M+HCOO]- 375.12293 187.1
[M+CH3COO]- 389.13858 186.3
[M+Na-2H]- 351.09940 181.3
[M]+ 330.12418 178.6
[M]- 330.12528 178.6
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.