CID 404457

Nsc720663

Structural Information

Molecular Formula

C₁₄H₁₂N₂O

SMILES

C1CCC(=C(C#N)C2=NC3=CC=CC=C3O2)C1

InChI

InChI=1S/C14H12N2O/c15-9-11(10-5-1-2-6-10)14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8H,1-2,5-6H2

InChIKey

CLBDEDZIKDBZIA-UHFFFAOYSA-N

Compound name

2-(1,3-benzoxazol-2-yl)-2-cyclopentylideneacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 224.09496 Da
Monoisotopic Mass: 3.0
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]+	225.102236	152.9
[M+Na]+	247.084178	163.6
[M-H]-	223.087684	157.9
[M+NH4]+	242.128783	170.4
[M+K]+	263.058118	157.4
[M+H-H2O]+	207.092220	138.9
[M+HCOO]-	269.093161	170.7
[M+CH3COO]-	283.108811	164.2
[M+Na-2H]-	245.069626	155.6
[M]+	224.09441142	147.2
[M]-	224.09550858	147.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.