CID 3047153

Alpha-(4-(1-oxo-4,7-dihydro-2-isoindolinyl)phenyl)propionic acid

Structural Information

Molecular Formula
C17H17NO3
SMILES
CC(C1=CC=C(C=C1)N2CC3=C(C2=O)CC=CC3)C(=O)O
InChI
InChI=1S/C17H17NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-3,6-9,11H,4-5,10H2,1H3,(H,20,21)
InChIKey
SUWQAGBEBHRDQT-UHFFFAOYSA-N
Compound name
2-[4-(3-oxo-4,7-dihydro-1H-isoindol-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

283.12085 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 165.1
[M+Na]+ 306.11007 171.6
[M-H]- 282.11357 170.0
[M+NH4]+ 301.15467 181.4
[M+K]+ 322.08401 167.5
[M+H-H2O]+ 266.11811 157.8
[M+HCOO]- 328.11905 182.3
[M+CH3COO]- 342.13470 199.1
[M+Na-2H]- 304.09552 165.2
[M]+ 283.12030 163.4
[M]- 283.12140 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe