CID 11954881

Caulilexin c

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

CON1C=C(C2=CC=CC=C21)CC#N

InChI

InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3

InChIKey

LIJIPBYXIXTNLE-UHFFFAOYSA-N

Compound name

2-(1-methoxyindol-3-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 16
Patents: 186.07932 Da
Monoisotopic Mass: 2.1
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]+	187.08660	139.7
[M+Na]+	209.06854	152.5
[M-H]-	185.07204	142.6
[M+NH4]+	204.11314	159.2
[M+K]+	225.04248	147.5
[M+H-H2O]+	169.07658	126.6
[M+HCOO]-	231.07752	160.7
[M+CH3COO]-	245.09317	194.7
[M+Na-2H]-	207.05399	146.3
[M]+	186.07877	138.3
[M]-	186.07987	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe