CID 1372

59283-35-1

Structural Information

Molecular Formula

C₁₉H₁₉NO₃

SMILES

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

InChI

InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)

InChIKey

ZEKCBTQHDTUHRJ-UHFFFAOYSA-N

Compound name

2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 43
Patents: 309.1365 Da
Monoisotopic Mass: 3.7
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]+	310.14378	172.4
[M+Na]+	332.12572	182.0
[M-H]-	308.12922	178.4
[M+NH4]+	327.17032	188.4
[M+K]+	348.09966	177.0
[M+H-H2O]+	292.13376	164.6
[M+HCOO]-	354.13470	194.0
[M+CH3COO]-	368.15035	205.2
[M+Na-2H]-	330.11117	174.7
[M]+	309.13595	177.4
[M]-	309.13705	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe