CID 19369759

Methyl 3-chloro-5-(chloromethyl)benzoate

Structural Information

Molecular Formula

C₉H₈Cl₂O₂

SMILES

COC(=O)C1=CC(=CC(=C1)CCl)Cl

InChI

InChI=1S/C9H8Cl2O2/c1-13-9(12)7-2-6(5-10)3-8(11)4-7/h2-4H,5H2,1H3

InChIKey

QVKCSUXJGSNIDC-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-(chloromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 217.99013 Da
Monoisotopic Mass: 2.8
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]+	218.99741	140.0
[M+Na]+	240.97935	154.8
[M+NH4]+	236.02395	149.0
[M+K]+	256.95329	147.4
[M-H]-	216.98285	141.9
[M+Na-2H]-	238.96480	147.1
[M]+	217.98958	143.3
[M]-	217.99068	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe