CID 78185

6-(1,3-dioxoisoindol-2-yl)hexanoic acid

Structural Information

Molecular Formula
C14H15NO4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCC(=O)O
InChI
InChI=1S/C14H15NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)
InChIKey
QJDSLDWVMCWWCO-UHFFFAOYSA-N
Compound name
6-(1,3-dioxoisoindol-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

292
Patents

261.1001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10738 157.8
[M+Na]+ 284.08932 165.9
[M-H]- 260.09282 159.6
[M+NH4]+ 279.13392 175.5
[M+K]+ 300.06326 162.3
[M+H-H2O]+ 244.09736 151.5
[M+HCOO]- 306.09830 177.4
[M+CH3COO]- 320.11395 194.3
[M+Na-2H]- 282.07477 159.5
[M]+ 261.09955 160.4
[M]- 261.10065 160.4
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