CID 583602

16800-67-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

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

InChI

InChI=1S/C12H11NO3/c1-8(14)13-7-12(16-9(2)15)10-5-3-4-6-11(10)13/h3-7H,1-2H3

InChIKey

DNVFBLDIZKYQPL-UHFFFAOYSA-N

Compound name

(1-acetylindol-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 77
Patents: 217.0739 Da
Monoisotopic Mass: 1.6
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]+	218.08118	144.9
[M+Na]+	240.06312	155.3
[M-H]-	216.06662	149.2
[M+NH4]+	235.10772	165.4
[M+K]+	256.03706	153.1
[M+H-H2O]+	200.07116	138.8
[M+HCOO]-	262.07210	168.4
[M+CH3COO]-	276.08775	187.2
[M+Na-2H]-	238.04857	149.5
[M]+	217.07335	149.7
[M]-	217.07445	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe