CID 12643579

3-(2-methyl-1h-indol-3-yl)propanal

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CC1=C(C2=CC=CC=C2N1)CCC=O

InChI

InChI=1S/C12H13NO/c1-9-10(6-4-8-14)11-5-2-3-7-12(11)13-9/h2-3,5,7-8,13H,4,6H2,1H3

InChIKey

WTLVNHYUIHOQEP-UHFFFAOYSA-N

Compound name

3-(2-methyl-1H-indol-3-yl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 187.09972 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]+	188.10700	140.1
[M+Na]+	210.08894	153.9
[M+NH4]+	205.13354	148.9
[M+K]+	226.06288	148.0
[M-H]-	186.09244	141.8
[M+Na-2H]-	208.07439	146.5
[M]+	187.09917	142.5
[M]-	187.10027	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe