CID 510843

Schembl7188990

Structural Information

Molecular Formula
C16H14FNO4
SMILES
CN1C=C(C=C1CC2=CC(=CC=C2)F)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H14FNO4/c1-18-9-11(14(19)8-15(20)16(21)22)7-13(18)6-10-3-2-4-12(17)5-10/h2-5,7,9H,6,8H2,1H3,(H,21,22)
InChIKey
CHSDSEGUOSPFRU-UHFFFAOYSA-N
Compound name
4-[5-[(3-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

303.0907 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09798 166.3
[M+Na]+ 326.07992 173.8
[M-H]- 302.08342 169.6
[M+NH4]+ 321.12452 180.7
[M+K]+ 342.05386 170.4
[M+H-H2O]+ 286.08796 158.1
[M+HCOO]- 348.08890 185.3
[M+CH3COO]- 362.10455 202.6
[M+Na-2H]- 324.06537 164.3
[M]+ 303.09015 167.4
[M]- 303.09125 167.4
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

patents stripe