CID 737635

5730-76-7

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)N

InChI

InChI=1S/C14H13NO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,15H2,1H3

InChIKey

KKPVZEJEFMQVSQ-UHFFFAOYSA-N

Compound name

methyl 4-(4-aminophenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 44
Patents: 227.09464 Da
Monoisotopic Mass: 3.0
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]+	228.10192	150.8
[M+Na]+	250.08386	164.8
[M+NH4]+	245.12846	159.3
[M+K]+	266.05780	157.7
[M-H]-	226.08736	155.7
[M+Na-2H]-	248.06931	159.9
[M]+	227.09409	154.2
[M]-	227.09519	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe