CID 75365892

1423037-24-4

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

CC(C)NC1=C(C=CC(=C1)C(=O)OC)N

InChI

InChI=1S/C11H16N2O2/c1-7(2)13-10-6-8(11(14)15-3)4-5-9(10)12/h4-7,13H,12H2,1-3H3

InChIKey

YDUILGMVXKCUEV-UHFFFAOYSA-N

Compound name

methyl 4-amino-3-(propan-2-ylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 208.12119 Da
Monoisotopic Mass: 1.9
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]+	209.12847	147.5
[M+Na]+	231.11041	153.9
[M-H]-	207.11391	150.9
[M+NH4]+	226.15501	165.8
[M+K]+	247.08435	152.6
[M+H-H2O]+	191.11845	141.0
[M+HCOO]-	253.11939	171.4
[M+CH3COO]-	267.13504	193.2
[M+Na-2H]-	229.09586	150.1
[M]+	208.12064	147.1
[M]-	208.12174	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe