CID 214175

Brn 2764560

Structural Information

Molecular Formula

C₁₅H₁₂ClNO₄

SMILES

CC1=CC(=C(C(=C1)Cl)NC2=CC=CC=C2C(=O)O)C(=O)O

InChI

InChI=1S/C15H12ClNO4/c1-8-6-10(15(20)21)13(11(16)7-8)17-12-5-3-2-4-9(12)14(18)19/h2-7,17H,1H3,(H,18,19)(H,20,21)

InChIKey

NCWRGTGABHVAOP-UHFFFAOYSA-N

Compound name

2-(2-carboxyanilino)-3-chloro-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 305.04547 Da
Monoisotopic Mass: 4.1
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]+	306.052746	164.4
[M+Na]+	328.034688	173.0
[M-H]-	304.038194	169.4
[M+NH4]+	323.079293	178.7
[M+K]+	344.008628	167.9
[M+H-H2O]+	288.042730	158.5
[M+HCOO]-	350.043671	181.3
[M+CH3COO]-	364.059321	202.3
[M+Na-2H]-	326.020136	165.9
[M]+	305.04492142	166.6
[M]-	305.04601858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe