CID 510805

Bdbm50174453

Structural Information

Molecular Formula
C15H13NO5
SMILES
C1=CN(C(=C1)C(=O)CC(=O)C(=O)O)CC2=CC=C(C=C2)O
InChI
InChI=1S/C15H13NO5/c17-11-5-3-10(4-6-11)9-16-7-1-2-12(16)13(18)8-14(19)15(20)21/h1-7,17H,8-9H2,(H,20,21)
InChIKey
QYKGCMHEIIOPAG-UHFFFAOYSA-N
Compound name
4-[1-[(4-hydroxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.07938 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08666 162.9
[M+Na]+ 310.06860 169.2
[M-H]- 286.07210 166.0
[M+NH4]+ 305.11320 176.9
[M+K]+ 326.04254 166.3
[M+H-H2O]+ 270.07664 155.6
[M+HCOO]- 332.07758 182.0
[M+CH3COO]- 346.09323 195.5
[M+Na-2H]- 308.05405 162.3
[M]+ 287.07883 163.8
[M]- 287.07993 163.8
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