CID 154379

57964-39-3

Structural Information

Molecular Formula

C₁₄H₁₄N₂

SMILES

CC(C#N)C1CCC(C2=CC=CC=C12)C#N

InChI

InChI=1S/C14H14N2/c1-10(8-15)12-7-6-11(9-16)13-4-2-3-5-14(12)13/h2-5,10-12H,6-7H2,1H3

InChIKey

FDTQTOKRWQJRAC-UHFFFAOYSA-N

Compound name

4-(1-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 17
Patents: 210.11569 Da
Monoisotopic Mass: 2.6
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]+	211.12297	160.4
[M+Na]+	233.10491	170.4
[M-H]-	209.10841	164.0
[M+NH4]+	228.14951	173.6
[M+K]+	249.07885	163.4
[M+H-H2O]+	193.11295	145.7
[M+HCOO]-	255.11389	170.2
[M+CH3COO]-	269.12954	219.8
[M+Na-2H]-	231.09036	161.8
[M]+	210.11514	150.8
[M]-	210.11624	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe