CID 467424

3-chloro-6-methyl-8-nitro-11-propyl-pyridazino[4,3-c][1,5]benzodiazepin-5-one

Structural Information

Molecular Formula
C15H14ClN5O3
SMILES
CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N(C(=O)C3=CC(=NN=C31)Cl)C
InChI
InChI=1S/C15H14ClN5O3/c1-3-6-20-11-5-4-9(21(23)24)7-12(11)19(2)15(22)10-8-13(16)17-18-14(10)20/h4-5,7-8H,3,6H2,1-2H3
InChIKey
WFOOAQHIVFKQRF-UHFFFAOYSA-N
Compound name
3-chloro-6-methyl-8-nitro-11-propylpyridazino[3,4-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.07852 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08580 179.1
[M+Na]+ 370.06774 189.6
[M-H]- 346.07124 181.2
[M+NH4]+ 365.11234 189.3
[M+K]+ 386.04168 184.8
[M+H-H2O]+ 330.07578 172.8
[M+HCOO]- 392.07672 191.1
[M+CH3COO]- 406.09237 209.4
[M+Na-2H]- 368.05319 186.2
[M]+ 347.07797 179.5
[M]- 347.07907 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.