CID 1714918

5-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)pentanoic acid

Structural Information

Molecular Formula
C13H13NO4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCC(=O)O
InChI
InChI=1S/C13H13NO4/c15-11(16)7-3-4-8-14-12(17)9-5-1-2-6-10(9)13(14)18/h1-2,5-6H,3-4,7-8H2,(H,15,16)
InChIKey
VVYAIXIPOVUMQD-UHFFFAOYSA-N
Compound name
5-(1,3-dioxoisoindol-2-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

145
Patents

247.08446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 153.2
[M+Na]+ 270.07368 161.7
[M-H]- 246.07718 155.2
[M+NH4]+ 265.11828 171.4
[M+K]+ 286.04762 158.3
[M+H-H2O]+ 230.08172 147.0
[M+HCOO]- 292.08266 173.1
[M+CH3COO]- 306.09831 191.3
[M+Na-2H]- 268.05913 155.4
[M]+ 247.08391 155.4
[M]- 247.08501 155.4
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