CID 1084844

2-methyl-3-oxoisoindoline-4-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

CN1CC2=C(C1=O)C(=CC=C2)C(=O)O

InChI

InChI=1S/C10H9NO3/c1-11-5-6-3-2-4-7(10(13)14)8(6)9(11)12/h2-4H,5H2,1H3,(H,13,14)

InChIKey

DUMZHWJYINJEAY-UHFFFAOYSA-N

Compound name

2-methyl-3-oxo-1H-isoindole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 191.05824 Da
Monoisotopic Mass: 0.5
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]+	192.065516	137.6
[M+Na]+	214.047458	147.4
[M-H]-	190.050964	140.3
[M+NH4]+	209.092063	158.5
[M+K]+	230.021398	144.8
[M+H-H2O]+	174.055500	132.3
[M+HCOO]-	236.056441	158.3
[M+CH3COO]-	250.072091	180.9
[M+Na-2H]-	212.032906	141.4
[M]+	191.05769142	138.2
[M]-	191.05878858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe