CID 227754

38229-08-2

Structural Information

Molecular Formula
C17H13NO4
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)
InChIKey
VAYRSTHMTWUHGE-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

246
Patents

295.08447 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09175 165.6
[M+Na]+ 318.07369 173.2
[M-H]- 294.07719 170.9
[M+NH4]+ 313.11829 181.2
[M+K]+ 334.04763 169.0
[M+H-H2O]+ 278.08173 158.1
[M+HCOO]- 340.08267 184.5
[M+CH3COO]- 354.09832 200.2
[M+Na-2H]- 316.05914 166.8
[M]+ 295.08392 166.0
[M]- 295.08502 166.0
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