CID 141883668

Methyl 2-(2-aminoethyl)-3-oxo-2,3-dihydro-1h-isoindole-5-carboxylate hydrochloride

Structural Information

Molecular Formula
C12H14N2O3
SMILES
COC(=O)C1=CC2=C(CN(C2=O)CCN)C=C1
InChI
InChI=1S/C12H14N2O3/c1-17-12(16)8-2-3-9-7-14(5-4-13)11(15)10(9)6-8/h2-3,6H,4-5,7,13H2,1H3
InChIKey
QTASHZLEOMMTBC-UHFFFAOYSA-N
Compound name
methyl 2-(2-aminoethyl)-3-oxo-1H-isoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.10045 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 151.1
[M+Na]+ 257.08967 159.5
[M-H]- 233.09317 154.1
[M+NH4]+ 252.13427 170.2
[M+K]+ 273.06361 156.9
[M+H-H2O]+ 217.09771 144.6
[M+HCOO]- 279.09865 172.9
[M+CH3COO]- 293.11430 193.2
[M+Na-2H]- 255.07512 153.6
[M]+ 234.09990 152.3
[M]- 234.10100 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.