CID 339439

2-(2-hydroxybut-3-enyl)isoindole-1,3-dione

Structural Information

Molecular Formula
C12H11NO3
SMILES
C=CC(CN1C(=O)C2=CC=CC=C2C1=O)O
InChI
InChI=1S/C12H11NO3/c1-2-8(14)7-13-11(15)9-5-3-4-6-10(9)12(13)16/h2-6,8,14H,1,7H2
InChIKey
OWEYCEAOEGYVFC-UHFFFAOYSA-N
Compound name
2-(2-hydroxybut-3-enyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

217.0739 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 145.8
[M+Na]+ 240.06312 155.0
[M-H]- 216.06662 148.1
[M+NH4]+ 235.10772 165.4
[M+K]+ 256.03706 151.2
[M+H-H2O]+ 200.07116 140.1
[M+HCOO]- 262.07210 165.9
[M+CH3COO]- 276.08775 186.1
[M+Na-2H]- 238.04857 148.5
[M]+ 217.07335 146.3
[M]- 217.07445 146.3
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