CID 54688527

3-acetyl-1-(2,3-dimethylphenyl)-4-hydroxy-pyrrole-2,5-dione

Structural Information

Molecular Formula
C14H13NO4
SMILES
CC1=C(C(=CC=C1)N2C(=O)C(=C(C2=O)O)C(=O)C)C
InChI
InChI=1S/C14H13NO4/c1-7-5-4-6-10(8(7)2)15-13(18)11(9(3)16)12(17)14(15)19/h4-6,17H,1-3H3
InChIKey
RVWGEMIMZWNKNS-UHFFFAOYSA-N
Compound name
3-acetyl-1-(2,3-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08447 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09175 153.7
[M+Na]+ 282.07369 164.5
[M-H]- 258.07719 159.4
[M+NH4]+ 277.11829 171.2
[M+K]+ 298.04763 161.2
[M+H-H2O]+ 242.08173 147.7
[M+HCOO]- 304.08267 175.0
[M+CH3COO]- 318.09832 196.4
[M+Na-2H]- 280.05914 152.9
[M]+ 259.08392 156.3
[M]- 259.08502 156.3
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

No patent data available for this compound.