CID 2943

Chlorthal-dimethyl

Structural Information

Molecular Formula

C₁₀H₆Cl₄O₄

SMILES

COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl

InChI

InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

InChIKey

NPOJQCVWMSKXDN-UHFFFAOYSA-N

Compound name

dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 53
References: 13782
Patents: 329.902 Da
Monoisotopic Mass: 4.4
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]+	330.909276	155.3
[M+Na]+	352.891218	167.0
[M-H]-	328.894724	157.3
[M+NH4]+	347.935823	171.4
[M+K]+	368.865158	162.6
[M+H-H2O]+	312.899260	153.9
[M+HCOO]-	374.900201	158.6
[M+CH3COO]-	388.915851	206.1
[M+Na-2H]-	350.876666	154.6
[M]+	329.90145142	162.6
[M]-	329.90254858	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe