CID 9860421

Phthalimidoperoxycaproic acid

Structural Information

Molecular Formula

C₁₄H₁₅NO₅

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCC(=O)OO

InChI

InChI=1S/C14H15NO5/c16-12(20-19)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-4,6-7,19H,1-2,5,8-9H2

InChIKey

UZJGVXSQDRSSHU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7979
Patents: 277.09503 Da
Monoisotopic Mass: 1.9
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]+	278.102306	160.5
[M+Na]+	300.084248	168.4
[M-H]-	276.087754	162.3
[M+NH4]+	295.128853	177.5
[M+K]+	316.058188	165.5
[M+H-H2O]+	260.092290	154.0
[M+HCOO]-	322.093231	180.3
[M+CH3COO]-	336.108881	195.8
[M+Na-2H]-	298.069696	162.4
[M]+	277.09448142	164.5
[M]-	277.09557858	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe