CID 87740

Dimethyl 2-chloroterephthalate

Structural Information

Molecular Formula

C₁₀H₉ClO₄

SMILES

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

InChI

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

InChIKey

FUFFCPIFRICMFH-UHFFFAOYSA-N

Compound name

dimethyl 2-chlorobenzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 200
Patents: 228.01894 Da
Monoisotopic Mass: 3.3
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	143.6
[M+Na]+	251.00816	156.6
[M+NH4]+	246.05276	150.9
[M+K]+	266.98210	151.4
[M-H]-	227.01166	144.2
[M+Na-2H]-	248.99361	149.2
[M]+	228.01839	145.8
[M]-	228.01949	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe