CID 70160

2-(3-hydroxypropyl)isoindoline-1,3-dione

Structural Information

Molecular Formula
C11H11NO3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCO
InChI
InChI=1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2
InChIKey
BSMILTTURCQDGJ-UHFFFAOYSA-N
Compound name
2-(3-hydroxypropyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

422
Patents

205.0739 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 142.1
[M+Na]+ 228.063118 151.8
[M-H]- 204.066624 144.5
[M+NH4]+ 223.107723 162.4
[M+K]+ 244.037058 148.4
[M+H-H2O]+ 188.071160 136.4
[M+HCOO]- 250.072101 163.5
[M+CH3COO]- 264.087751 183.0
[M+Na-2H]- 226.048566 146.6
[M]+ 205.07335142 143.6
[M]- 205.07444858 143.6
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