CID 77672

4-chloro-1,8-naphthalic anhydride

Structural Information

Molecular Formula

C₁₂H₅ClO₃

SMILES

C1=CC2=C(C=CC3=C2C(=C1)C(=O)OC3=O)Cl

InChI

InChI=1S/C12H5ClO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H

InChIKey

UJEUBSWHCGDJQU-UHFFFAOYSA-N

Compound name

8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1504
Patents: 231.99272 Da
Monoisotopic Mass: 3.2
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]+	233.00000	142.7
[M+Na]+	254.98194	154.6
[M-H]-	230.98544	148.9
[M+NH4]+	250.02654	163.1
[M+K]+	270.95588	151.0
[M+H-H2O]+	214.98998	137.6
[M+HCOO]-	276.99092	158.7
[M+CH3COO]-	291.00657	157.1
[M+Na-2H]-	252.96739	151.8
[M]+	231.99217	147.6
[M]-	231.99327	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe