CID 21483928

57296-46-5

Structural Information

Molecular Formula

C₉H₆Cl₂O₅

SMILES

COC1=C(C(=C(C(=C1)C(=O)O)C(=O)O)Cl)Cl

InChI

InChI=1S/C9H6Cl2O5/c1-16-4-2-3(8(12)13)5(9(14)15)7(11)6(4)10/h2H,1H3,(H,12,13)(H,14,15)

InChIKey

QDURJKAHPJPIGG-UHFFFAOYSA-N

Compound name

3,4-dichloro-5-methoxyphthalic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 263.95923 Da
Monoisotopic Mass: 2.2
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]+	264.96651	143.0
[M+Na]+	286.94845	154.1
[M-H]-	262.95195	144.9
[M+NH4]+	281.99305	160.3
[M+K]+	302.92239	149.9
[M+H-H2O]+	246.95649	140.5
[M+HCOO]-	308.95743	154.9
[M+CH3COO]-	322.97308	190.0
[M+Na-2H]-	284.93390	144.7
[M]+	263.95868	148.7
[M]-	263.95978	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe