CID 65314804

2-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C11H11NO4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C(CO)CO
InChI
InChI=1S/C11H11NO4/c13-5-7(6-14)12-10(15)8-3-1-2-4-9(8)11(12)16/h1-4,7,13-14H,5-6H2
InChIKey
NYNGWADTWJVQBE-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroxypropan-2-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

221.0688 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.076076 145.7
[M+Na]+ 244.058018 154.4
[M-H]- 220.061524 146.7
[M+NH4]+ 239.102623 164.5
[M+K]+ 260.031958 151.3
[M+H-H2O]+ 204.066060 140.2
[M+HCOO]- 266.067001 164.7
[M+CH3COO]- 280.082651 183.7
[M+Na-2H]- 242.043466 148.6
[M]+ 221.06825142 146.2
[M]- 221.06934858 146.2
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