CID 281699

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

Structural Information

Molecular Formula
C10H9NO3
SMILES
C1=CC=C2C(=C1)C(NC2=O)CC(=O)O
InChI
InChI=1S/C10H9NO3/c12-9(13)5-8-6-3-1-2-4-7(6)10(14)11-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
InChIKey
ARVSJYVMPQBCTL-UHFFFAOYSA-N
Compound name
2-(3-oxo-1,2-dihydroisoindol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

191.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 138.8
[M+Na]+ 214.047458 147.2
[M-H]- 190.050964 139.6
[M+NH4]+ 209.092063 158.5
[M+K]+ 230.021398 143.6
[M+H-H2O]+ 174.055500 133.3
[M+HCOO]- 236.056441 157.9
[M+CH3COO]- 250.072091 177.2
[M+Na-2H]- 212.032906 142.7
[M]+ 191.05769142 137.0
[M]- 191.05878858 137.0
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