CID 43736066

4-{[1-(2,5-dichlorophenyl)ethyl]amino}-3-methylbenzoic acid

Structural Information

Molecular Formula

C₁₆H₁₅Cl₂NO₂

SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(C)C2=C(C=CC(=C2)Cl)Cl

InChI

InChI=1S/C16H15Cl2NO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-8-12(17)4-5-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)

InChIKey

CRXPUBPTCBZHOB-UHFFFAOYSA-N

Compound name

4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 323.04797 Da
Monoisotopic Mass: 4.9
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]+	324.055246	169.7
[M+Na]+	346.037188	178.7
[M-H]-	322.040694	175.0
[M+NH4]+	341.081793	184.8
[M+K]+	362.011128	172.1
[M+H-H2O]+	306.045230	164.5
[M+HCOO]-	368.046171	182.1
[M+CH3COO]-	382.061821	208.1
[M+Na-2H]-	344.022636	170.3
[M]+	323.04742142	173.3
[M]-	323.04851858	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe