CID 6480781

Chembl360857

Structural Information

Molecular Formula
C16H15N3O3
SMILES
CCCCNC(=O)C1=C2C(=NN1)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H15N3O3/c1-2-3-8-17-16(22)13-11-12(18-19-13)15(21)10-7-5-4-6-9(10)14(11)20/h4-7H,2-3,8H2,1H3,(H,17,22)(H,18,19)
InChIKey
XSSAHPPPZQIUGG-UHFFFAOYSA-N
Compound name
N-butyl-4,9-dioxo-2H-benzo[f]indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.11133 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11861 167.7
[M+Na]+ 320.10055 176.3
[M-H]- 296.10405 169.4
[M+NH4]+ 315.14515 183.4
[M+K]+ 336.07449 170.9
[M+H-H2O]+ 280.10859 160.1
[M+HCOO]- 342.10953 185.9
[M+CH3COO]- 356.12518 204.5
[M+Na-2H]- 318.08600 171.0
[M]+ 297.11078 168.5
[M]- 297.11188 168.5
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.