CID 462936

3-methyl-2-(1-oxo-2,3-dihydro-1h-isoindol-2-yl)pentanoic acid

Structural Information

Molecular Formula
C14H17NO3
SMILES
CCC(C)[C@@H](C(=O)O)N1CC2=CC=CC=C2C1=O
InChI
InChI=1S/C14H17NO3/c1-3-9(2)12(14(17)18)15-8-10-6-4-5-7-11(10)13(15)16/h4-7,9,12H,3,8H2,1-2H3,(H,17,18)/t9?,12-/m0/s1
InChIKey
SDNDNHOVHJTJPB-ACGXKRRESA-N
Compound name
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.12085 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 157.0
[M+Na]+ 270.11007 163.5
[M-H]- 246.11357 158.7
[M+NH4]+ 265.15467 175.0
[M+K]+ 286.08401 160.9
[M+H-H2O]+ 230.11811 150.9
[M+HCOO]- 292.11905 174.3
[M+CH3COO]- 306.13470 193.5
[M+Na-2H]- 268.09552 156.9
[M]+ 247.12030 157.3
[M]- 247.12140 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.