CID 3018555

74935-12-9

Structural Information

Molecular Formula

C₁₅H₁₂Cl₃NO₂

SMILES

CC1=CC=CC=C1NC(C2=C(C=CC(=C2Cl)Cl)Cl)C(=O)O

InChI

InChI=1S/C15H12Cl3NO2/c1-8-4-2-3-5-11(8)19-14(15(20)21)12-9(16)6-7-10(17)13(12)18/h2-7,14,19H,1H3,(H,20,21)

InChIKey

YBWPTKAUJONDQJ-UHFFFAOYSA-N

Compound name

2-(2-methylanilino)-2-(2,3,6-trichlorophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 342.99335 Da
Monoisotopic Mass: 5.4
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]+	344.000626	170.1
[M+Na]+	365.982568	179.4
[M-H]-	341.986074	174.3
[M+NH4]+	361.027173	184.4
[M+K]+	381.956508	172.4
[M+H-H2O]+	325.990610	165.8
[M+HCOO]-	387.991551	177.5
[M+CH3COO]-	402.007201	210.0
[M+Na-2H]-	363.968016	170.3
[M]+	342.99280142	173.7
[M]-	342.99389858	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe