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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	186.076076	137.6
[M+Na]+	208.058018	145.4
[M-H]-	184.061524	136.8
[M+NH4]+	203.102623	157.2
[M+K]+	224.031958	142.0
[M+H-H2O]+	168.066060	133.1
[M+HCOO]-	230.067001	152.5
[M+CH3COO]-	244.082651	173.9
[M+Na-2H]-	206.043466	139.1
[M]+	185.06825142	131.9
[M]-	185.06934858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe