CID 957604

6577-89-5

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

CC1=C(NC2=C1C(=O)CCC2)C(=O)O

InChI

InChI=1S/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14)

InChIKey

ZMEOOHFAIWNZLT-UHFFFAOYSA-N

Compound name

3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 193.0739 Da
Monoisotopic Mass: 1.1
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]+	194.081176	140.2
[M+Na]+	216.063118	148.5
[M-H]-	192.066624	141.0
[M+NH4]+	211.107723	160.1
[M+K]+	232.037058	145.1
[M+H-H2O]+	176.071160	135.1
[M+HCOO]-	238.072101	157.8
[M+CH3COO]-	252.087751	178.8
[M+Na-2H]-	214.048566	142.4
[M]+	193.07335142	137.4
[M]-	193.07444858	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe