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

90
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

literature stripe

Patent stripe

patents stripe