CID 40666371

(s)-2-(1-oxoisoindolin-2-yl)butanoic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC[C@@H](C(=O)O)N1CC2=CC=CC=C2C1=O
InChI
InChI=1S/C12H13NO3/c1-2-10(12(15)16)13-7-8-5-3-4-6-9(8)11(13)14/h3-6,10H,2,7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey
KOISFQPSDTYGKX-JTQLQIEISA-N
Compound name
(2S)-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

219.08954 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 147.7
[M+Na]+ 242.07876 155.3
[M-H]- 218.08226 149.6
[M+NH4]+ 237.12336 166.9
[M+K]+ 258.05270 152.7
[M+H-H2O]+ 202.08680 141.7
[M+HCOO]- 264.08774 166.6
[M+CH3COO]- 278.10339 186.6
[M+Na-2H]- 240.06421 149.8
[M]+ 219.08899 147.8
[M]- 219.09009 147.8
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