CID 20824477

Methyl 5-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

COC(=O)C1=CC2=C(C=C1)C(CCC2)O

InChI

InChI=1S/C12H14O3/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13/h5-7,11,13H,2-4H2,1H3

InChIKey

JHHRDBVCXBENEC-UHFFFAOYSA-N

Compound name

methyl 5-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 206.0943 Da
Monoisotopic Mass: 1.7
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]+	207.101576	143.2
[M+Na]+	229.083518	150.0
[M-H]-	205.087024	146.2
[M+NH4]+	224.128123	162.6
[M+K]+	245.057458	147.7
[M+H-H2O]+	189.091560	137.5
[M+HCOO]-	251.092501	162.1
[M+CH3COO]-	265.108151	183.7
[M+Na-2H]-	227.068966	148.1
[M]+	206.09375142	141.9
[M]-	206.09484858	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe