CID 89928116

Chembl3219242

Structural Information

Molecular Formula
C12H11NO4
SMILES
COC1=C(C=C(C=C1)/C=C/2\CC(=O)NC2=O)O
InChI
InChI=1S/C12H11NO4/c1-17-10-3-2-7(5-9(10)14)4-8-6-11(15)13-12(8)16/h2-5,14H,6H2,1H3,(H,13,15,16)/b8-4+
InChIKey
NXKPYDPDZWALNH-XBXARRHUSA-N
Compound name
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

233.0688 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 149.0
[M+Na]+ 256.05802 157.8
[M-H]- 232.06152 152.4
[M+NH4]+ 251.10262 166.2
[M+K]+ 272.03196 153.5
[M+H-H2O]+ 216.06606 142.7
[M+HCOO]- 278.06700 169.0
[M+CH3COO]- 292.08265 184.1
[M+Na-2H]- 254.04347 150.1
[M]+ 233.06825 147.3
[M]- 233.06935 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe