CID 483749

Chembl342295

Structural Information

Molecular Formula
C15H13NO4
SMILES
C1=CC=C(C=C1)CN2C=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H13NO4/c17-13(9-14(18)15(19)20)12-7-4-8-16(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
InChIKey
MPDGLRXQNTUOLY-UHFFFAOYSA-N
Compound name
4-(1-benzylpyrrol-2-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

271.08447 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09175 160.4
[M+Na]+ 294.07369 166.6
[M-H]- 270.07719 164.5
[M+NH4]+ 289.11829 175.6
[M+K]+ 310.04763 163.7
[M+H-H2O]+ 254.08173 152.8
[M+HCOO]- 316.08267 180.9
[M+CH3COO]- 330.09832 194.5
[M+Na-2H]- 292.05914 160.8
[M]+ 271.08392 161.4
[M]- 271.08502 161.4
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.