CID 492690

Schembl7192479

Structural Information

Molecular Formula
C18H18FNO4
SMILES
CC(C)OC(=O)C(=O)CC(=O)C1=CC=CN1CC2=CC=C(C=C2)F
InChI
InChI=1S/C18H18FNO4/c1-12(2)24-18(23)17(22)10-16(21)15-4-3-9-20(15)11-13-5-7-14(19)8-6-13/h3-9,12H,10-11H2,1-2H3
InChIKey
GDKDUESXILQOGT-UHFFFAOYSA-N
Compound name
propan-2-yl 4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

331.12198 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12926 175.8
[M+Na]+ 354.11120 181.8
[M-H]- 330.11470 179.9
[M+NH4]+ 349.15580 189.5
[M+K]+ 370.08514 179.2
[M+H-H2O]+ 314.11924 166.9
[M+HCOO]- 376.12018 194.7
[M+CH3COO]- 390.13583 209.9
[M+Na-2H]- 352.09665 172.7
[M]+ 331.12143 178.4
[M]- 331.12253 178.4
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