CID 1486764

180923-77-7

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC(C)[C@@H](C(=O)O)N1CC2=CC=CC=C2C1=O
InChI
InChI=1S/C13H15NO3/c1-8(2)11(13(16)17)14-7-9-5-3-4-6-10(9)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKey
JULAETYRRYJIAR-NSHDSACASA-N
Compound name
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

118
Patents

233.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 152.3
[M+Na]+ 256.09442 159.2
[M-H]- 232.09792 154.1
[M+NH4]+ 251.13902 170.9
[M+K]+ 272.06836 156.9
[M+H-H2O]+ 216.10246 146.4
[M+HCOO]- 278.10340 169.9
[M+CH3COO]- 292.11905 190.5
[M+Na-2H]- 254.07987 152.7
[M]+ 233.10465 152.2
[M]- 233.10575 152.2
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

patents stripe