CID 3016993

55750-51-1

Structural Information

Molecular Formula
C12H9NO4
SMILES
C1=CC=C(C=C1)COC(=O)N2C(=O)C=CC2=O
InChI
InChI=1S/C12H9NO4/c14-10-6-7-11(15)13(10)12(16)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
FACGDKXRLCOWHU-UHFFFAOYSA-N
Compound name
benzyl 2,5-dioxopyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

231.05316 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.060436 147.2
[M+Na]+ 254.042378 155.8
[M-H]- 230.045884 153.1
[M+NH4]+ 249.086983 165.4
[M+K]+ 270.016318 153.7
[M+H-H2O]+ 214.050420 140.0
[M+HCOO]- 276.051361 170.8
[M+CH3COO]- 290.067011 186.4
[M+Na-2H]- 252.027826 150.4
[M]+ 231.05261142 149.1
[M]- 231.05370858 149.1
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