CID 510812

Schembl7197088

Structural Information

Molecular Formula
C17H16FNO4
SMILES
C1=CN(C(=C1)C(=O)CC(=O)C(=O)O)CCCC2=CC=C(C=C2)F
InChI
InChI=1S/C17H16FNO4/c18-13-7-5-12(6-8-13)3-1-9-19-10-2-4-14(19)15(20)11-16(21)17(22)23/h2,4-8,10H,1,3,9,11H2,(H,22,23)
InChIKey
AAGSYZCUFFFWJO-UHFFFAOYSA-N
Compound name
4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

317.10632 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11360 171.7
[M+Na]+ 340.09554 177.9
[M-H]- 316.09904 174.4
[M+NH4]+ 335.14014 185.2
[M+K]+ 356.06948 174.1
[M+H-H2O]+ 300.10358 162.9
[M+HCOO]- 362.10452 190.3
[M+CH3COO]- 376.12017 204.3
[M+Na-2H]- 338.08099 169.8
[M]+ 317.10577 172.7
[M]- 317.10687 172.7
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

patents stripe