CID 4052584

72605-01-7

Structural Information

Molecular Formula

C₁₂H₁₁NO

SMILES

C1CC2=CC=CC=C2C(=O)C1CC#N

InChI

InChI=1S/C12H11NO/c13-8-7-10-6-5-9-3-1-2-4-11(9)12(10)14/h1-4,10H,5-7H2

InChIKey

PAANBDAGTCQLRZ-UHFFFAOYSA-N

Compound name

2-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 185.08406 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]+	186.09134	140.5
[M+Na]+	208.07328	151.0
[M-H]-	184.07678	144.4
[M+NH4]+	203.11788	159.6
[M+K]+	224.04722	145.3
[M+H-H2O]+	168.08132	128.6
[M+HCOO]-	230.08226	158.3
[M+CH3COO]-	244.09791	195.1
[M+Na-2H]-	206.05873	146.6
[M]+	185.08351	134.1
[M]-	185.08461	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe