CID 69040

1-chloro-8-nitronaphthalene

Structural Information

Molecular Formula

C₁₀H₆ClNO₂

SMILES

C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CC=C2)Cl

InChI

InChI=1S/C10H6ClNO2/c11-8-5-1-3-7-4-2-6-9(10(7)8)12(13)14/h1-6H

InChIKey

QOHQXCPALCHOID-UHFFFAOYSA-N

Compound name

1-chloro-8-nitronaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 207.00871 Da
Monoisotopic Mass: 3.3
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]+	208.01599	138.8
[M+Na]+	229.99793	148.1
[M-H]-	206.00143	143.6
[M+NH4]+	225.04253	159.0
[M+K]+	245.97187	140.0
[M+H-H2O]+	190.00597	138.6
[M+HCOO]-	252.00691	159.5
[M+CH3COO]-	266.02256	179.3
[M+Na-2H]-	227.98338	148.4
[M]+	207.00816	139.8
[M]-	207.00926	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe