CID 71040

1222-42-0

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

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

InChI

InChI=1S/C16H17NO2/c1-11-7-6-10-14(12(11)2)17-15-9-5-4-8-13(15)16(18)19-3/h4-10,17H,1-3H3

InChIKey

LCCVYZLUEHOBDC-UHFFFAOYSA-N

Compound name

methyl 2-(2,3-dimethylanilino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 255.12593 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]+	256.13321	159.4
[M+Na]+	278.11515	173.7
[M+NH4]+	273.15975	167.8
[M+K]+	294.08909	166.1
[M-H]-	254.11865	164.5
[M+Na-2H]-	276.10060	168.3
[M]+	255.12538	163.0
[M]-	255.12648	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe