CID 54688522

3-acetyl-1-(2-chloro-4-nitro-phenyl)-4-hydroxy-pyrrole-2,5-dione

Structural Information

Molecular Formula
C12H7ClN2O6
SMILES
CC(=O)C1=C(C(=O)N(C1=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl)O
InChI
InChI=1S/C12H7ClN2O6/c1-5(16)9-10(17)12(19)14(11(9)18)8-3-2-6(15(20)21)4-7(8)13/h2-4,17H,1H3
InChIKey
LCLIFEZYYSRXIN-UHFFFAOYSA-N
Compound name
3-acetyl-1-(2-chloro-4-nitrophenyl)-4-hydroxypyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.99927 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.00655 162.0
[M+Na]+ 332.98849 171.8
[M-H]- 308.99199 167.5
[M+NH4]+ 328.03309 176.7
[M+K]+ 348.96243 163.8
[M+H-H2O]+ 292.99653 161.1
[M+HCOO]- 354.99747 180.2
[M+CH3COO]- 369.01312 194.9
[M+Na-2H]- 330.97394 163.9
[M]+ 309.99872 164.3
[M]- 309.99982 164.3
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.