CID 233006

2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C17H13NO5
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23)
InChIKey
ICEYEDNGFRDFOR-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

37
Patents

311.07938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 168.2
[M+Na]+ 334.06860 176.0
[M-H]- 310.07210 172.5
[M+NH4]+ 329.11320 182.7
[M+K]+ 350.04254 171.9
[M+H-H2O]+ 294.07664 161.1
[M+HCOO]- 356.07758 185.8
[M+CH3COO]- 370.09323 201.5
[M+Na-2H]- 332.05405 168.5
[M]+ 311.07883 168.7
[M]- 311.07993 168.7
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