CID 3090892

4702-12-9

Structural Information

Molecular Formula
C14H15NO4
SMILES
CCCCC(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C14H15NO4/c1-2-3-8-11(14(18)19)15-12(16)9-6-4-5-7-10(9)13(15)17/h4-7,11H,2-3,8H2,1H3,(H,18,19)
InChIKey
GPUSKMQRSLQCFX-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

92
Patents

261.1001 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10738 157.9
[M+Na]+ 284.08932 165.6
[M-H]- 260.09282 159.8
[M+NH4]+ 279.13392 175.5
[M+K]+ 300.06326 162.6
[M+H-H2O]+ 244.09736 151.8
[M+HCOO]- 306.09830 176.5
[M+CH3COO]- 320.11395 195.2
[M+Na-2H]- 282.07477 158.4
[M]+ 261.09955 159.9
[M]- 261.10065 159.9
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.