CID 686287

346704-25-4

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC1=CC2=C(C=C1)C(=O)N(C2=O)CCCC(=O)O
InChI
InChI=1S/C13H13NO4/c1-8-4-5-9-10(7-8)13(18)14(12(9)17)6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKey
BDSMNQDETIUHRD-UHFFFAOYSA-N
Compound name
4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.08446 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 152.6
[M+Na]+ 270.07368 162.1
[M-H]- 246.07718 155.0
[M+NH4]+ 265.11828 171.2
[M+K]+ 286.04762 158.7
[M+H-H2O]+ 230.08172 146.9
[M+HCOO]- 292.08266 172.5
[M+CH3COO]- 306.09831 192.6
[M+Na-2H]- 268.05913 154.2
[M]+ 247.08391 155.3
[M]- 247.08501 155.3
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

No patent data available for this compound.