CID 23354172

915922-61-1

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC1=CC(=C2C(C(=O)NC2=C1)CC(=O)O)C

InChI

InChI=1S/C12H13NO3/c1-6-3-7(2)11-8(5-10(14)15)12(16)13-9(11)4-6/h3-4,8H,5H2,1-2H3,(H,13,16)(H,14,15)

InChIKey

HKNNXDHSHRLGCO-UHFFFAOYSA-N

Compound name

2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 219.08954 Da
Monoisotopic Mass: 1.0
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]+	220.09682	147.3
[M+Na]+	242.07876	156.7
[M-H]-	218.08226	148.6
[M+NH4]+	237.12336	166.6
[M+K]+	258.05270	152.7
[M+H-H2O]+	202.08680	142.2
[M+HCOO]-	264.08774	165.7
[M+CH3COO]-	278.10339	185.8
[M+Na-2H]-	240.06421	148.9
[M]+	219.08899	147.1
[M]-	219.09009	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe