CID 3074773

161373-42-8

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

CC1=CC2=C(C=C1C)N=NC(=C2N)C(=O)O

InChI

InChI=1S/C11H11N3O2/c1-5-3-7-8(4-6(5)2)13-14-10(9(7)12)11(15)16/h3-4H,1-2H3,(H2,12,13)(H,15,16)

InChIKey

QVHURDLSHVYKIZ-UHFFFAOYSA-N

Compound name

4-amino-6,7-dimethylcinnoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.08513 Da
Monoisotopic Mass: 1.6
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]+	218.092406	147.6
[M+Na]+	240.074348	158.0
[M-H]-	216.077854	148.8
[M+NH4]+	235.118953	164.0
[M+K]+	256.048288	154.2
[M+H-H2O]+	200.082390	140.5
[M+HCOO]-	262.083331	167.2
[M+CH3COO]-	276.098981	190.9
[M+Na-2H]-	238.059796	152.8
[M]+	217.08458142	147.6
[M]-	217.08567858	147.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.