CID 6479506

Chembl45578

Structural Information

Molecular Formula
C19H18FNO4
SMILES
CCOC(=O)C(=O)CC(=O)/C=C/C1=CC=CN1CC2=CC=C(C=C2)F
InChI
InChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-11H,2,12-13H2,1H3/b10-9+
InChIKey
JYAXIESQUNGIMN-MDZDMXLPSA-N
Compound name
ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

343.12198 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12926 179.9
[M+Na]+ 366.11120 186.1
[M-H]- 342.11470 183.7
[M+NH4]+ 361.15580 193.1
[M+K]+ 382.08514 182.1
[M+H-H2O]+ 326.11924 170.6
[M+HCOO]- 388.12018 199.6
[M+CH3COO]- 402.13583 210.5
[M+Na-2H]- 364.09665 177.3
[M]+ 343.12143 182.6
[M]- 343.12253 182.6
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.