CID 316847

5596-17-8

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1=CC2C3C(C1O2)C(=O)N(C3=O)O
InChI
InChI=1S/C8H7NO4/c10-7-5-3-1-2-4(13-3)6(5)8(11)9(7)12/h1-6,12H
InChIKey
PPVGNPSAUJFBJY-UHFFFAOYSA-N
Compound name
2-hydroxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

472
Patents

181.0375 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.9
[M+Na]+ 204.02672 144.7
[M-H]- 180.03022 137.1
[M+NH4]+ 199.07132 158.9
[M+K]+ 220.00066 143.7
[M+H-H2O]+ 164.03476 131.6
[M+HCOO]- 226.03570 153.5
[M+CH3COO]- 240.05135 148.5
[M+Na-2H]- 202.01217 137.0
[M]+ 181.03695 136.3
[M]- 181.03805 136.3
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