CID 44407462

Chembl202318

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

CC1=NC2=C(C=CC(=C2C=C1)N=O)O

InChI

InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3

InChIKey

QSQNAANHYDBULV-UHFFFAOYSA-N

Compound name

2-methyl-5-nitrosoquinolin-8-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 188.05858 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]+	189.06586	135.8
[M+Na]+	211.04780	146.4
[M-H]-	187.05130	140.0
[M+NH4]+	206.09240	155.5
[M+K]+	227.02174	143.8
[M+H-H2O]+	171.05584	129.1
[M+HCOO]-	233.05678	160.3
[M+CH3COO]-	247.07243	185.9
[M+Na-2H]-	209.03325	145.2
[M]+	188.05803	138.0
[M]-	188.05913	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe