CID 21724963

Dichloroisoeverninic acid

Structural Information

Molecular Formula

C₉H₈Cl₂O₄

SMILES

CC1=C(C(=C(C(=C1Cl)O)Cl)OC)C(=O)O

InChI

InChI=1S/C9H8Cl2O4/c1-3-4(9(13)14)8(15-2)6(11)7(12)5(3)10/h12H,1-2H3,(H,13,14)

InChIKey

OWBYFBKXWVZEQW-UHFFFAOYSA-N

Compound name

3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 19
Patents: 249.97997 Da
Monoisotopic Mass: 2.7
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]+	250.98725	145.6
[M+Na]+	272.96919	159.4
[M+NH4]+	268.01379	152.7
[M+K]+	288.94313	154.3
[M-H]-	248.97269	145.6
[M+Na-2H]-	270.95464	150.0
[M]+	249.97942	148.0
[M]-	249.98052	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe