CID 11402337

Nigellicine

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃

SMILES

CC1=CC(=O)C2=C(N3CCCCN3C2=C1)C(=O)O

InChI

InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18)

InChIKey

FEJTUHSIRAJLOJ-UHFFFAOYSA-N

Compound name

3-methyl-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a]indazole-11-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 52
Patents: 246.10045 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.10773	153.9
[M+Na]+	269.08967	166.0
[M+NH4]+	264.13427	161.3
[M+K]+	285.06361	162.4
[M-H]-	245.09317	154.1
[M+Na-2H]-	267.07512	156.5
[M]+	246.09990	155.4
[M]-	246.10100	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe