CID 510842

Bdbm50174460

Structural Information

Molecular Formula
C16H12N2O4
SMILES
C1=CC(=CC(=C1)C#N)CN2C=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H12N2O4/c17-8-11-2-1-3-12(6-11)9-18-5-4-13(10-18)14(19)7-15(20)16(21)22/h1-6,10H,7,9H2,(H,21,22)
InChIKey
SCUITMWZAYHKIB-UHFFFAOYSA-N
Compound name
4-[1-[(3-cyanophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0797 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08698 171.2
[M+Na]+ 319.06892 179.8
[M-H]- 295.07242 174.0
[M+NH4]+ 314.11352 183.7
[M+K]+ 335.04286 175.1
[M+H-H2O]+ 279.07696 156.5
[M+HCOO]- 341.07790 187.5
[M+CH3COO]- 355.09355 210.2
[M+Na-2H]- 317.05437 169.9
[M]+ 296.07915 167.1
[M]- 296.08025 167.1
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

No patent data available for this compound.