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

25
Patents

309.1001 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.107376 169.9
[M+Na]+ 332.089318 177.9
[M-H]- 308.092824 175.4
[M+NH4]+ 327.133923 185.2
[M+K]+ 348.063258 173.6
[M+H-H2O]+ 292.097360 162.5
[M+HCOO]- 354.098301 188.5
[M+CH3COO]- 368.113951 204.5
[M+Na-2H]- 330.074766 169.9
[M]+ 309.09955142 171.1
[M]- 309.10064858 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