CID 2861679

4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2h-4,7-epoxyisoindol-2-yl)phenyl acetate

Structural Information

Molecular Formula
C16H13NO5
SMILES
CC(=O)OC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)O4
InChI
InChI=1S/C16H13NO5/c1-8(18)21-10-4-2-9(3-5-10)17-15(19)13-11-6-7-12(22-11)14(13)16(17)20/h2-7,11-14H,1H3
InChIKey
GZDBXDZKEVWWRH-UHFFFAOYSA-N
Compound name
[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

299.07938 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.086656 165.2
[M+Na]+ 322.068598 174.8
[M-H]- 298.072104 173.0
[M+NH4]+ 317.113203 185.8
[M+K]+ 338.042538 173.0
[M+H-H2O]+ 282.076640 161.4
[M+HCOO]- 344.077581 184.4
[M+CH3COO]- 358.093231 178.2
[M+Na-2H]- 320.054046 164.5
[M]+ 299.07883142 170.2
[M]- 299.07992858 170.2
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