CID 12996575

91568-93-3

Structural Information

Molecular Formula

C₁₂H₁₁NO

SMILES

CN1C=C(C2=CC=CC=C21)C(=O)C=C

InChI

InChI=1S/C12H11NO/c1-3-12(14)10-8-13(2)11-7-5-4-6-9(10)11/h3-8H,1H2,2H3

InChIKey

FCDUNGRLUVJCBS-UHFFFAOYSA-N

Compound name

1-(1-methylindol-3-yl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 185.08406 Da
Monoisotopic Mass: 2.5
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	138.0
[M+Na]+	208.07328	148.8
[M-H]-	184.07678	142.1
[M+NH4]+	203.11788	159.9
[M+K]+	224.04722	145.0
[M+H-H2O]+	168.08132	132.0
[M+HCOO]-	230.08226	162.1
[M+CH3COO]-	244.09791	183.5
[M+Na-2H]-	206.05873	143.7
[M]+	185.08351	140.7
[M]-	185.08461	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe