CID 11183314

55571-74-9

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

COC(=O)C1CC2=CC=CC=C2C(=O)C1

InChI

InChI=1S/C12H12O3/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h2-5,9H,6-7H2,1H3

InChIKey

DEWCTUGXGSZFBC-UHFFFAOYSA-N

Compound name

methyl 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 204.07864 Da
Monoisotopic Mass: 1.5
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]+	205.085916	141.1
[M+Na]+	227.067858	148.7
[M-H]-	203.071364	145.6
[M+NH4]+	222.112463	161.3
[M+K]+	243.041798	146.7
[M+H-H2O]+	187.075900	135.2
[M+HCOO]-	249.076841	161.8
[M+CH3COO]-	263.092491	185.4
[M+Na-2H]-	225.053306	146.6
[M]+	204.07809142	141.0
[M]-	204.07918858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe