CID 99727

4887-51-8

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

C1C=CCC2C1C(=O)N(C2=O)CCCCCC(=O)O

InChI

InChI=1S/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,10-11H,1-2,5-9H2,(H,16,17)

InChIKey

IACNEMHLZLHRPW-UHFFFAOYSA-N

Compound name

6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 265.1314 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.138676	160.9
[M+Na]+	288.120618	166.9
[M-H]-	264.124124	161.8
[M+NH4]+	283.165223	178.2
[M+K]+	304.094558	163.6
[M+H-H2O]+	248.128660	154.6
[M+HCOO]-	310.129601	177.5
[M+CH3COO]-	324.145251	195.1
[M+Na-2H]-	286.106066	160.7
[M]+	265.13085142	160.6
[M]-	265.13194858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe