CID 167723253

3-formyl-1h-indol-4-yl acetate

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

CC(=O)OC1=CC=CC2=C1C(=CN2)C=O

InChI

InChI=1S/C11H9NO3/c1-7(14)15-10-4-2-3-9-11(10)8(6-13)5-12-9/h2-6,12H,1H3

InChIKey

CIAHVJAPUYALFL-UHFFFAOYSA-N

Compound name

(3-formyl-1H-indol-4-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 203.05824 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]+	204.065516	140.4
[M+Na]+	226.047458	151.0
[M-H]-	202.050964	143.3
[M+NH4]+	221.092063	160.8
[M+K]+	242.021398	147.7
[M+H-H2O]+	186.055500	134.5
[M+HCOO]-	248.056441	163.7
[M+CH3COO]-	262.072091	181.4
[M+Na-2H]-	224.032906	146.2
[M]+	203.05769142	143.7
[M]-	203.05878858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe