CID 11820228

7-formyl-3-methoxy-5-methylindanone

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CC1=CC(=C2C(=O)CC(C2=C1)OC)C=O

InChI

InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3

InChIKey

VNNRAAJVRAAXSH-UHFFFAOYSA-N

Compound name

1-methoxy-6-methyl-3-oxo-1,2-dihydroindene-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 204.07864 Da
Monoisotopic Mass: 0.9
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]+	205.085916	140.6
[M+Na]+	227.067858	151.3
[M-H]-	203.071364	146.1
[M+NH4]+	222.112463	163.4
[M+K]+	243.041798	148.6
[M+H-H2O]+	187.075900	135.9
[M+HCOO]-	249.076841	164.5
[M+CH3COO]-	263.092491	187.1
[M+Na-2H]-	225.053306	144.6
[M]+	204.07809142	144.3
[M]-	204.07918858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe