CID 21782110

141452-01-9

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

COC(=O)C1=CC2=C(C=C1)NCC2

InChI

InChI=1S/C10H11NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-3,6,11H,4-5H2,1H3

InChIKey

VVAPQJBMJBCZMH-UHFFFAOYSA-N

Compound name

methyl 2,3-dihydro-1H-indole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 295
Patents: 177.07898 Da
Monoisotopic Mass: 2.1
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]+	178.08626	137.1
[M+Na]+	200.06820	144.9
[M-H]-	176.07170	139.0
[M+NH4]+	195.11280	158.1
[M+K]+	216.04214	142.3
[M+H-H2O]+	160.07624	131.2
[M+HCOO]-	222.07718	157.4
[M+CH3COO]-	236.09283	176.6
[M+Na-2H]-	198.05365	142.1
[M]+	177.07843	135.9
[M]-	177.07953	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe