CID 87470

Propan-2-yl 4-aminobenzoate

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7H,11H2,1-2H3

InChIKey

JWCPZKNBPMSYND-UHFFFAOYSA-N

Compound name

propan-2-yl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 230
Patents: 179.09464 Da
Monoisotopic Mass: 2.5
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]+	180.101916	138.9
[M+Na]+	202.083858	145.8
[M-H]-	178.087364	142.3
[M+NH4]+	197.128463	158.5
[M+K]+	218.057798	144.7
[M+H-H2O]+	162.091900	132.9
[M+HCOO]-	224.092841	162.2
[M+CH3COO]-	238.108491	183.9
[M+Na-2H]-	200.069306	142.6
[M]+	179.09409142	138.6
[M]-	179.09518858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe