CID 487372

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

Structural Information

Molecular Formula
C16H17ClN4O
SMILES
CCN1C2=C(C=C(C=C2)C)N(C(=O)C3=CC(=NN=C31)Cl)CC
InChI
InChI=1S/C16H17ClN4O/c1-4-20-12-7-6-10(3)8-13(12)21(5-2)16(22)11-9-14(17)18-19-15(11)20/h6-9H,4-5H2,1-3H3
InChIKey
WIMXEVWVRPYUCO-UHFFFAOYSA-N
Compound name
3-chloro-6,11-diethyl-8-methylpyridazino[3,4-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1091 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11638 172.8
[M+Na]+ 339.09832 185.4
[M-H]- 315.10182 174.7
[M+NH4]+ 334.14292 185.4
[M+K]+ 355.07226 182.8
[M+H-H2O]+ 299.10636 162.5
[M+HCOO]- 361.10730 183.6
[M+CH3COO]- 375.12295 183.3
[M+Na-2H]- 337.08377 177.3
[M]+ 316.10855 175.0
[M]- 316.10965 175.0
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.