CID 483753

Chembl145946

Structural Information

Molecular Formula
C15H13NO4
SMILES
C1=CC=C(C=C1)CN2C=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H13NO4/c17-13(8-14(18)15(19)20)12-6-7-16(10-12)9-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)
InChIKey
GJYDUMPZXNVODS-UHFFFAOYSA-N
Compound name
4-(1-benzylpyrrol-3-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

271.08447 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe