CID 119004012

2-(2,4-dichloro-3-methylphenyl)aceticacid

Structural Information

Molecular Formula

C₉H₈Cl₂O₂

SMILES

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

InChI

InChI=1S/C9H8Cl2O2/c1-5-7(10)3-2-6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)

InChIKey

MDTCPIYXJKRAGW-UHFFFAOYSA-N

Compound name

2-(2,4-dichloro-3-methylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.99013 Da
Monoisotopic Mass: 3.0
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]+	218.99741	140.2
[M+Na]+	240.97935	154.8
[M+NH4]+	236.02395	148.8
[M+K]+	256.95329	147.9
[M-H]-	216.98285	141.6
[M+Na-2H]-	238.96480	146.5
[M]+	217.98958	143.3
[M]-	217.99068	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe