CID 487380

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

Structural Information

Molecular Formula
C17H17ClN4O
SMILES
CCCN1C2=CC=CC=C2N(C3=NN=C(C=C3C1=O)Cl)C4CC4
InChI
InChI=1S/C17H17ClN4O/c1-2-9-21-13-5-3-4-6-14(13)22(11-7-8-11)16-12(17(21)23)10-15(18)19-20-16/h3-6,10-11H,2,7-9H2,1H3
InChIKey
BDXMOGFTJLGTNF-UHFFFAOYSA-N
Compound name
3-chloro-11-cyclopropyl-6-propylpyridazino[3,4-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1091 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11638 183.7
[M+Na]+ 351.09832 195.7
[M-H]- 327.10182 187.7
[M+NH4]+ 346.14292 190.6
[M+K]+ 367.07226 191.4
[M+H-H2O]+ 311.10636 172.4
[M+HCOO]- 373.10730 194.5
[M+CH3COO]- 387.12295 192.5
[M+Na-2H]- 349.08377 187.2
[M]+ 328.10855 185.9
[M]- 328.10965 185.9
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.