CID 3044911

Brn 0497622

Structural Information

Molecular Formula

C₂₀H₂₁NO₃

SMILES

CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)OC

InChI

InChI=1S/C20H21NO3/c1-14-17(12-20(22)24-3)18-11-16(23-2)9-10-19(18)21(14)13-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3

InChIKey

LUODYXFLGNQCEA-UHFFFAOYSA-N

Compound name

methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 323.15213 Da
Monoisotopic Mass: 3.8
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]+	324.15941	177.2
[M+Na]+	346.14135	186.9
[M-H]-	322.14485	184.4
[M+NH4]+	341.18595	193.3
[M+K]+	362.11529	182.5
[M+H-H2O]+	306.14939	168.8
[M+HCOO]-	368.15033	199.9
[M+CH3COO]-	382.16598	209.9
[M+Na-2H]-	344.12680	179.3
[M]+	323.15158	184.2
[M]-	323.15268	184.2

Literature stripe

literature stripe

Patent stripe

patents stripe