CID 2854246

6-(1,3-dioxooctahydro-2h-isoindol-2-yl)hexanoic acid

Structural Information

Molecular Formula
C14H21NO4
SMILES
C1CCC2C(C1)C(=O)N(C2=O)CCCCCC(=O)O
InChI
InChI=1S/C14H21NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h10-11H,1-9H2,(H,16,17)
InChIKey
JZTZQQMZVQIKIU-UHFFFAOYSA-N
Compound name
6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

267.14706 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.15434 162.5
[M+Na]+ 290.13628 167.5
[M-H]- 266.13978 163.1
[M+NH4]+ 285.18088 179.7
[M+K]+ 306.11022 164.4
[M+H-H2O]+ 250.14432 156.4
[M+HCOO]- 312.14526 177.7
[M+CH3COO]- 326.16091 195.5
[M+Na-2H]- 288.12173 161.3
[M]+ 267.14651 160.8
[M]- 267.14761 160.8
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