CID 21850242

6-isopropylindole-3-carboxaldehyde

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CC(C)C1=CC2=C(C=C1)C(=CN2)C=O

InChI

InChI=1S/C12H13NO/c1-8(2)9-3-4-11-10(7-14)6-13-12(11)5-9/h3-8,13H,1-2H3

InChIKey

KAJUTJHDGBYGSL-UHFFFAOYSA-N

Compound name

6-propan-2-yl-1H-indole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 187.09972 Da
Monoisotopic Mass: 2.8
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]+	188.106996	139.9
[M+Na]+	210.088938	150.0
[M-H]-	186.092444	142.6
[M+NH4]+	205.133543	161.1
[M+K]+	226.062878	145.9
[M+H-H2O]+	170.096980	134.1
[M+HCOO]-	232.097921	162.3
[M+CH3COO]-	246.113571	181.8
[M+Na-2H]-	208.074386	145.1
[M]+	187.09917142	141.5
[M]-	187.10026858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe