CID 89915

22948-94-3

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

CC(=O)N1C=C(C2=CC=CC=C21)C=O

InChI

InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3

InChIKey

LCJLFGSKHBDOAY-UHFFFAOYSA-N

Compound name

1-acetylindole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 663
Patents: 187.06332 Da
Monoisotopic Mass: 1.3
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]+	188.070596	136.7
[M+Na]+	210.052538	147.9
[M-H]-	186.056044	141.1
[M+NH4]+	205.097143	158.5
[M+K]+	226.026478	144.9
[M+H-H2O]+	170.060580	130.8
[M+HCOO]-	232.061521	161.4
[M+CH3COO]-	246.077171	181.9
[M+Na-2H]-	208.037986	143.0
[M]+	187.06277142	140.4
[M]-	187.06386858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe