CID 510813

Schembl7178064

Structural Information

Molecular Formula
C19H15NO4
SMILES
C1=CC=C2C=C(C=CC2=C1)CN3C=CC=C3C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C19H15NO4/c21-17(11-18(22)19(23)24)16-6-3-9-20(16)12-13-7-8-14-4-1-2-5-15(14)10-13/h1-10H,11-12H2,(H,23,24)
InChIKey
MPOFLANXCJMOLR-UHFFFAOYSA-N
Compound name
4-[1-(naphthalen-2-ylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

321.1001 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10738 173.4
[M+Na]+ 344.08932 180.8
[M-H]- 320.09282 178.9
[M+NH4]+ 339.13392 187.7
[M+K]+ 360.06326 176.4
[M+H-H2O]+ 304.09736 165.4
[M+HCOO]- 366.09830 193.5
[M+CH3COO]- 380.11395 205.2
[M+Na-2H]- 342.07477 175.0
[M]+ 321.09955 176.3
[M]- 321.10065 176.3
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.