CID 771115

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

Structural Information

Molecular Formula
C10H9NO3
SMILES
C1C2=CC=CC=C2C(=O)N1CC(=O)O
InChI
InChI=1S/C10H9NO3/c12-9(13)6-11-5-7-3-1-2-4-8(7)10(11)14/h1-4H,5-6H2,(H,12,13)
InChIKey
FPVHLXPCDHFPPN-UHFFFAOYSA-N
Compound name
2-(3-oxo-1H-isoindol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

94
Patents

191.05824 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 138.1
[M+Na]+ 214.047458 147.0
[M-H]- 190.050964 140.4
[M+NH4]+ 209.092063 158.6
[M+K]+ 230.021398 144.3
[M+H-H2O]+ 174.055500 132.4
[M+HCOO]- 236.056441 158.8
[M+CH3COO]- 250.072091 179.7
[M+Na-2H]- 212.032906 142.5
[M]+ 191.05769142 138.2
[M]- 191.05878858 138.2
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