CID 224975

Dimethyl 5-chloroisophthalate

Structural Information

Molecular Formula

C₁₀H₉ClO₄

SMILES

COC(=O)C1=CC(=CC(=C1)Cl)C(=O)OC

InChI

InChI=1S/C10H9ClO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3

InChIKey

CMMPMNSOVLQGMJ-UHFFFAOYSA-N

Compound name

dimethyl 5-chlorobenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 228.01894 Da
Monoisotopic Mass: 2.3
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]+	229.02622	142.1
[M+Na]+	251.00816	151.9
[M-H]-	227.01166	146.5
[M+NH4]+	246.05276	161.5
[M+K]+	266.98210	149.7
[M+H-H2O]+	211.01620	137.5
[M+HCOO]-	273.01714	161.3
[M+CH3COO]-	287.03279	187.2
[M+Na-2H]-	248.99361	145.9
[M]+	228.01839	148.3
[M]-	228.01949	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe