CID 12471537

21597-54-6

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

COC(=O)C1=CC2=CC=CC=C2C=C1N

InChI

InChI=1S/C12H11NO2/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7H,13H2,1H3

InChIKey

WHMQTPBEFHEYJI-UHFFFAOYSA-N

Compound name

methyl 3-aminonaphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 120
Patents: 201.07898 Da
Monoisotopic Mass: 2.9
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]+	202.08626	141.5
[M+Na]+	224.06820	150.1
[M-H]-	200.07170	146.1
[M+NH4]+	219.11280	161.5
[M+K]+	240.04214	147.3
[M+H-H2O]+	184.07624	135.3
[M+HCOO]-	246.07718	165.1
[M+CH3COO]-	260.09283	187.7
[M+Na-2H]-	222.05365	148.1
[M]+	201.07843	141.8
[M]-	201.07953	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe