CID 723826

3,4-dimethylphenyl 4-chlorobenzoate

Structural Information

Molecular Formula

C₁₅H₁₃ClO₂

SMILES

CC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)Cl)C

InChI

InChI=1S/C15H13ClO2/c1-10-3-8-14(9-11(10)2)18-15(17)12-4-6-13(16)7-5-12/h3-9H,1-2H3

InChIKey

ZNWWIJMEMQDIOJ-UHFFFAOYSA-N

Compound name

(3,4-dimethylphenyl) 4-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 260.0604 Da
Monoisotopic Mass: 4.7
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]+	261.067676	155.1
[M+Na]+	283.049618	165.0
[M-H]-	259.053124	162.4
[M+NH4]+	278.094223	173.2
[M+K]+	299.023558	160.1
[M+H-H2O]+	243.057660	148.9
[M+HCOO]-	305.058601	174.3
[M+CH3COO]-	319.074251	195.6
[M+Na-2H]-	281.035066	158.9
[M]+	260.05985142	159.5
[M]-	260.06094858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe