CID 93937

58077-66-0

Structural Information

Molecular Formula

C₁₅H₁₄Cl₂O₂

SMILES

CC1=CC(=CC(=C1O)Cl)CC2=CC(=C(C(=C2)C)O)Cl

InChI

InChI=1S/C15H14Cl2O2/c1-8-3-10(6-12(16)14(8)18)5-11-4-9(2)15(19)13(17)7-11/h3-4,6-7,18-19H,5H2,1-2H3

InChIKey

BDJIGDUAAKRYNC-UHFFFAOYSA-N

Compound name

2-chloro-4-[(3-chloro-4-hydroxy-5-methylphenyl)methyl]-6-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 296.03708 Da
Monoisotopic Mass: 5.1
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]+	297.044356	161.3
[M+Na]+	319.026298	173.2
[M-H]-	295.029804	166.0
[M+NH4]+	314.070903	177.9
[M+K]+	335.000238	165.8
[M+H-H2O]+	279.034340	157.0
[M+HCOO]-	341.035281	173.2
[M+CH3COO]-	355.050931	199.4
[M+Na-2H]-	317.011746	162.6
[M]+	296.03653142	165.8
[M]-	296.03762858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe