CID 522171

Isobutyl 2-(methylamino)benzoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC(C)COC(=O)C1=CC=CC=C1NC

InChI

InChI=1S/C12H17NO2/c1-9(2)8-15-12(14)10-6-4-5-7-11(10)13-3/h4-7,9,13H,8H2,1-3H3

InChIKey

WKYZGTHZBSYUFI-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-(methylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 114
Patents: 207.12593 Da
Monoisotopic Mass: 3.6
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]+	208.133206	147.6
[M+Na]+	230.115148	153.6
[M-H]-	206.118654	151.2
[M+NH4]+	225.159753	166.4
[M+K]+	246.089088	152.4
[M+H-H2O]+	190.123190	141.2
[M+HCOO]-	252.124131	170.9
[M+CH3COO]-	266.139781	190.6
[M+Na-2H]-	228.100596	151.3
[M]+	207.12538142	149.1
[M]-	207.12647858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe