CID 487394

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

Structural Information

Molecular Formula
C18H22N4O
SMILES
CCCN1C2=C(C=C(C=C2)C)N(C(=O)C3=C1N=NC=C3)CCC
InChI
InChI=1S/C18H22N4O/c1-4-10-21-15-7-6-13(3)12-16(15)22(11-5-2)18(23)14-8-9-19-20-17(14)21/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
AJKBRIMRJFMKEN-UHFFFAOYSA-N
Compound name
8-methyl-6,11-dipropylpyridazino[4,3-c][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.17935 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18663 176.5
[M+Na]+ 333.16857 186.0
[M-H]- 309.17207 178.2
[M+NH4]+ 328.21317 188.1
[M+K]+ 349.14251 184.0
[M+H-H2O]+ 293.17661 166.0
[M+HCOO]- 355.17755 190.9
[M+CH3COO]- 369.19320 186.0
[M+Na-2H]- 331.15402 181.0
[M]+ 310.17880 177.1
[M]- 310.17990 177.1
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.