CID 77085

Salicylic acid, dichloroacetate

Structural Information

Molecular Formula

C₉H₆Cl₂O₄

SMILES

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

InChI

InChI=1S/C9H6Cl2O4/c10-7(11)9(14)15-6-4-2-1-3-5(6)8(12)13/h1-4,7H,(H,12,13)

InChIKey

MQTWHLCJRJABMW-UHFFFAOYSA-N

Compound name

2-(2,2-dichloroacetyl)oxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.96431 Da
Monoisotopic Mass: 2.5
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]+	248.97159	142.4
[M+Na]+	270.95353	151.3
[M-H]-	246.95703	144.8
[M+NH4]+	265.99813	160.3
[M+K]+	286.92747	147.5
[M+H-H2O]+	230.96157	139.2
[M+HCOO]-	292.96251	154.6
[M+CH3COO]-	306.97816	186.8
[M+Na-2H]-	268.93898	145.2
[M]+	247.96376	146.7
[M]-	247.96486	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe