CID 487374

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

Structural Information

Molecular Formula
C16H17ClN4O
SMILES
CCCN1C2=CC=CC=C2N(C(=O)C3=CC(=NN=C31)Cl)CC
InChI
InChI=1S/C16H17ClN4O/c1-3-9-21-13-8-6-5-7-12(13)20(4-2)16(22)11-10-14(17)18-19-15(11)21/h5-8,10H,3-4,9H2,1-2H3
InChIKey
CVIALIGFNHMFPE-UHFFFAOYSA-N
Compound name
3-chloro-6-ethyl-11-propylpyridazino[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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11638 172.3
[M+Na]+ 339.09832 184.0
[M-H]- 315.10182 173.7
[M+NH4]+ 334.14292 184.6
[M+K]+ 355.07226 181.2
[M+H-H2O]+ 299.10636 161.7
[M+HCOO]- 361.10730 183.1
[M+CH3COO]- 375.12295 182.4
[M+Na-2H]- 337.08377 177.5
[M]+ 316.10855 174.0
[M]- 316.10965 174.0
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.