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

3
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

literature stripe

Patent stripe

patents stripe