CID 45791030

915919-65-2

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

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

InChI

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

InChIKey

SOSVVLLFFNVGFR-UHFFFAOYSA-N

Compound name

2-(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
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]+	220.096816	147.3
[M+Na]+	242.078758	156.7
[M-H]-	218.082264	148.6
[M+NH4]+	237.123363	166.6
[M+K]+	258.052698	152.7
[M+H-H2O]+	202.086800	142.2
[M+HCOO]-	264.087741	165.7
[M+CH3COO]-	278.103391	185.8
[M+Na-2H]-	240.064206	148.9
[M]+	219.08899142	147.1
[M]-	219.09008858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe