CID 334207

(2s)-2-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C17H13NO4
SMILES
C1=CC=C(C=C1)C[C@@H](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)/t14-/m0/s1
InChIKey
VAYRSTHMTWUHGE-AWEZNQCLSA-N
Compound name
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

257
Patents

295.08447 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.091746 165.6
[M+Na]+ 318.073688 173.2
[M-H]- 294.077194 170.9
[M+NH4]+ 313.118293 181.2
[M+K]+ 334.047628 169.0
[M+H-H2O]+ 278.081730 158.1
[M+HCOO]- 340.082671 184.5
[M+CH3COO]- 354.098321 200.2
[M+Na-2H]- 316.059136 166.8
[M]+ 295.08392142 166.0
[M]- 295.08501858 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