CID 3024093

2-(4-(1,3-dihydro-1,3-dioxo-2h-isoindol-2-yl)phenyl)butyric acid

Structural Information

Molecular Formula
C18H15NO4
SMILES
CCC(C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C18H15NO4/c1-2-13(18(22)23)11-7-9-12(10-8-11)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,13H,2H2,1H3,(H,22,23)
InChIKey
ZQKLRJAOOUMVSA-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

309.1001 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 169.9
[M+Na]+ 332.08932 177.9
[M-H]- 308.09282 175.4
[M+NH4]+ 327.13392 185.2
[M+K]+ 348.06326 173.6
[M+H-H2O]+ 292.09736 162.5
[M+HCOO]- 354.09830 188.5
[M+CH3COO]- 368.11395 204.5
[M+Na-2H]- 330.07477 169.9
[M]+ 309.09955 171.1
[M]- 309.10065 171.1
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