CID 22711094

162514-08-1

Structural Information

Molecular Formula

C₁₃H₁₂O₃

SMILES

COC(=O)C1=CC2=C(C=CC(=C2)CO)C=C1

InChI

InChI=1S/C13H12O3/c1-16-13(15)11-5-4-10-3-2-9(8-14)6-12(10)7-11/h2-7,14H,8H2,1H3

InChIKey

RJPDNALCGZSUGO-UHFFFAOYSA-N

Compound name

methyl 7-(hydroxymethyl)naphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 216.07864 Da
Monoisotopic Mass: 2.1
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]+	217.08592	145.0
[M+Na]+	239.06786	153.5
[M-H]-	215.07136	148.7
[M+NH4]+	234.11246	164.3
[M+K]+	255.04180	150.6
[M+H-H2O]+	199.07590	139.1
[M+HCOO]-	261.07684	166.6
[M+CH3COO]-	275.09249	186.0
[M+Na-2H]-	237.05331	151.4
[M]+	216.07809	147.0
[M]-	216.07919	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe