CID 91844848

1337839-72-1

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

COC1=C(C=C2CCCC(=O)C2=C1)C#N

InChI

InChI=1S/C12H11NO2/c1-15-12-6-10-8(5-9(12)7-13)3-2-4-11(10)14/h5-6H,2-4H2,1H3

InChIKey

HREDCXDGJJPZEW-UHFFFAOYSA-N

Compound name

3-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 201.07898 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]+	202.08626	142.6
[M+Na]+	224.06820	153.7
[M-H]-	200.07170	146.8
[M+NH4]+	219.11280	161.3
[M+K]+	240.04214	148.8
[M+H-H2O]+	184.07624	130.7
[M+HCOO]-	246.07718	160.6
[M+CH3COO]-	260.09283	198.0
[M+Na-2H]-	222.05365	148.1
[M]+	201.07843	137.8
[M]-	201.07953	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe