CID 1477117

1448189-64-7

Structural Information

Molecular Formula
C14H17NO3
SMILES
CC(C)(C)[C@@H](C(=O)O)N1CC2=CC=CC=C2C1=O
InChI
InChI=1S/C14H17NO3/c1-14(2,3)11(13(17)18)15-8-9-6-4-5-7-10(9)12(15)16/h4-7,11H,8H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKey
MXATWGSJZOCHSJ-LLVKDONJSA-N
Compound name
(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 156.9
[M+Na]+ 270.11007 164.2
[M-H]- 246.11357 158.9
[M+NH4]+ 265.15467 175.3
[M+K]+ 286.08401 161.7
[M+H-H2O]+ 230.11811 151.6
[M+HCOO]- 292.11905 173.6
[M+CH3COO]- 306.13470 192.3
[M+Na-2H]- 268.09552 159.1
[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

No literature data available for this compound.

Patent stripe

patents stripe