CID 45911

63979-17-9

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CC1C(CC(=O)C2=CC=CC=C12)C(=O)O

InChI

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

InChIKey

WRZNZBDUIVUZNV-UHFFFAOYSA-N

Compound name

1-methyl-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	140.9
[M+Na]+	227.067858	149.0
[M-H]-	203.071364	144.3
[M+NH4]+	222.112463	160.6
[M+K]+	243.041798	146.1
[M+H-H2O]+	187.075900	135.6
[M+HCOO]-	249.076841	160.0
[M+CH3COO]-	263.092491	184.8
[M+Na-2H]-	225.053306	145.2
[M]+	204.07809142	139.5
[M]-	204.07918858	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe