CID 23697

7272-58-4

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CCOC(=O)C1=C(C2=C(N1)CCCC2=O)C

InChI

InChI=1S/C12H15NO3/c1-3-16-12(15)11-7(2)10-8(13-11)5-4-6-9(10)14/h13H,3-6H2,1-2H3

InChIKey

VQLLFMATRGJDCH-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 9
Patents: 221.1052 Da
Monoisotopic Mass: 1.8
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]+	222.11248	149.0
[M+Na]+	244.09442	156.9
[M-H]-	220.09792	150.8
[M+NH4]+	239.13902	168.5
[M+K]+	260.06836	154.0
[M+H-H2O]+	204.10246	143.2
[M+HCOO]-	266.10340	167.5
[M+CH3COO]-	280.11905	186.6
[M+Na-2H]-	242.07987	150.6
[M]+	221.10465	148.6
[M]-	221.10575	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe