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

7899
Patents

277.09503 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10231 160.5
[M+Na]+ 300.08425 168.4
[M-H]- 276.08775 162.3
[M+NH4]+ 295.12885 177.5
[M+K]+ 316.05819 165.5
[M+H-H2O]+ 260.09229 154.0
[M+HCOO]- 322.09323 180.3
[M+CH3COO]- 336.10888 195.8
[M+Na-2H]- 298.06970 162.4
[M]+ 277.09448 164.5
[M]- 277.09558 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.