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

literature stripe

Patent stripe

patents stripe