CID 492691

Schembl7937020

Structural Information

Molecular Formula
C19H20FNO4
SMILES
CCCCOC(=O)C(=O)CC(=O)C1=CC=CN1CC2=CC=C(C=C2)F
InChI
InChI=1S/C19H20FNO4/c1-2-3-11-25-19(24)18(23)12-17(22)16-5-4-10-21(16)13-14-6-8-15(20)9-7-14/h4-10H,2-3,11-13H2,1H3
InChIKey
LUCYLGQYNNQDQP-UHFFFAOYSA-N
Compound name
butyl 4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

345.13763 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14491 180.9
[M+Na]+ 368.12685 186.7
[M-H]- 344.13035 184.6
[M+NH4]+ 363.17145 194.1
[M+K]+ 384.10079 183.3
[M+H-H2O]+ 328.13489 171.5
[M+HCOO]- 390.13583 200.4
[M+CH3COO]- 404.15148 211.9
[M+Na-2H]- 366.11230 178.4
[M]+ 345.13708 184.4
[M]- 345.13818 184.4
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.