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]+ 284.128126 165.1
[M+Na]+ 306.110068 171.6
[M-H]- 282.113574 170.0
[M+NH4]+ 301.154673 181.4
[M+K]+ 322.084008 167.5
[M+H-H2O]+ 266.118110 157.8
[M+HCOO]- 328.119051 182.3
[M+CH3COO]- 342.134701 199.1
[M+Na-2H]- 304.095516 165.2
[M]+ 283.12030142 163.4
[M]- 283.12139858 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