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

7503
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

literature stripe

Patent stripe

patents stripe