CID 69407418

Thpi diol

Structural Information

Molecular Formula
C8H11NO4
SMILES
C1C2C(CC(C1O)O)C(=O)NC2=O
InChI
InChI=1S/C8H11NO4/c10-5-1-3-4(2-6(5)11)8(13)9-7(3)12/h3-6,10-11H,1-2H2,(H,9,12,13)
InChIKey
PQLYGJDDGJPRPA-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4
Patents

185.0688 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.07608 137.6
[M+Na]+ 208.05802 145.4
[M-H]- 184.06152 136.8
[M+NH4]+ 203.10262 157.2
[M+K]+ 224.03196 142.0
[M+H-H2O]+ 168.06606 133.1
[M+HCOO]- 230.06700 152.5
[M+CH3COO]- 244.08265 173.9
[M+Na-2H]- 206.04347 139.1
[M]+ 185.06825 131.9
[M]- 185.06935 131.9
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.