CID 217952

39942-44-4

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=CC(=CC(=C1N)C)OC(=O)C

InChI

InChI=1S/C10H13NO2/c1-6-4-9(13-8(3)12)5-7(2)10(6)11/h4-5H,11H2,1-3H3

InChIKey

REJOKVIJMOKWPZ-UHFFFAOYSA-N

Compound name

(4-amino-3,5-dimethylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 179.09464 Da
Monoisotopic Mass: 1.7
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]+	180.101916	137.4
[M+Na]+	202.083858	146.4
[M-H]-	178.087364	141.5
[M+NH4]+	197.128463	157.8
[M+K]+	218.057798	144.9
[M+H-H2O]+	162.091900	131.9
[M+HCOO]-	224.092841	161.7
[M+CH3COO]-	238.108491	185.4
[M+Na-2H]-	200.069306	141.0
[M]+	179.09409142	138.6
[M]-	179.09518858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe