CID 2443013

129689-88-9

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC1=C(NC2=C1C(=O)CC(C2)(C)C)C(=O)O

InChI

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

InChIKey

CJGCOACZBXRIAE-UHFFFAOYSA-N

Compound name

3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 221.1052 Da
Monoisotopic Mass: 1.9
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]+	222.112476	147.7
[M+Na]+	244.094418	157.1
[M-H]-	220.097924	148.9
[M+NH4]+	239.139023	168.9
[M+K]+	260.068358	153.5
[M+H-H2O]+	204.102460	143.5
[M+HCOO]-	266.103401	164.7
[M+CH3COO]-	280.119051	185.7
[M+Na-2H]-	242.079866	149.7
[M]+	221.10465142	146.4
[M]-	221.10574858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe