CID 82067

7588-36-5

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)OC

InChI

InChI=1S/C13H15NO3/c1-8-10(7-13(15)17-3)11-6-9(16-2)4-5-12(11)14-8/h4-6,14H,7H2,1-3H3

InChIKey

JYUNCKSXPPDNRM-UHFFFAOYSA-N

Compound name

methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 233.1052 Da
Monoisotopic Mass: 2.2
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]+	234.112476	150.7
[M+Na]+	256.094418	161.0
[M-H]-	232.097924	153.6
[M+NH4]+	251.139023	170.2
[M+K]+	272.068358	157.9
[M+H-H2O]+	216.102460	144.7
[M+HCOO]-	278.103401	173.1
[M+CH3COO]-	292.119051	189.5
[M+Na-2H]-	254.079866	154.7
[M]+	233.10465142	155.8
[M]-	233.10574858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe