CID 50850635

2623-25-8

Structural Information

Molecular Formula

C₁₃H₁₃NO

SMILES

C1CCC2=C(C1)C=CC(=C2)C(=O)CC#N

InChI

InChI=1S/C13H13NO/c14-8-7-13(15)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7H2

InChIKey

MMCQHIGQRVUVMS-UHFFFAOYSA-N

Compound name

3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 199.09972 Da
Monoisotopic Mass: 2.9
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]+	200.10700	148.6
[M+Na]+	222.08894	160.6
[M+NH4]+	217.13354	154.3
[M+K]+	238.06288	150.0
[M-H]-	198.09244	144.0
[M+Na-2H]-	220.07439	151.8
[M]+	199.09917	148.2
[M]-	199.10027	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe