CID 211820

23592-65-6

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

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

InChI

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

InChIKey

ZTYQGIBMDZRXJW-UHFFFAOYSA-N

Compound name

2-(2,4,6-trimethylanilino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 255.12593 Da
Monoisotopic Mass: 5.5
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]+	256.133206	158.2
[M+Na]+	278.115148	166.3
[M-H]-	254.118654	164.4
[M+NH4]+	273.159753	174.7
[M+K]+	294.089088	162.2
[M+H-H2O]+	238.123190	151.1
[M+HCOO]-	300.124131	181.0
[M+CH3COO]-	314.139781	199.3
[M+Na-2H]-	276.100596	161.0
[M]+	255.12538142	158.6
[M]-	255.12647858	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe