CID 2818091

39171-11-4

Structural Information

Molecular Formula

C₁₂H₇ClO₂

SMILES

C1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)Cl

InChI

InChI=1S/C12H7ClO2/c13-10-7-11(14)9(6-12(10)15)8-4-2-1-3-5-8/h1-7H

InChIKey

IXHICAABNXHFRI-UHFFFAOYSA-N

Compound name

2-chloro-5-phenylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 218.01346 Da
Monoisotopic Mass: 2.5
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]+	219.020736	141.5
[M+Na]+	241.002678	152.1
[M-H]-	217.006184	148.9
[M+NH4]+	236.047283	161.1
[M+K]+	256.976618	147.1
[M+H-H2O]+	201.010720	135.8
[M+HCOO]-	263.011661	161.4
[M+CH3COO]-	277.027311	185.9
[M+Na-2H]-	238.988126	147.2
[M]+	218.01291142	143.3
[M]-	218.01400858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe