CID 5278352

Chembl3087619

Structural Information

Molecular Formula
C17H13F2NO4
SMILES
C1=CC(=C(C(=C1)F)CN2C=CC=C2/C=C/C(=O)CC(=O)C(=O)O)F
InChI
InChI=1S/C17H13F2NO4/c18-14-4-1-5-15(19)13(14)10-20-8-2-3-11(20)6-7-12(21)9-16(22)17(23)24/h1-8H,9-10H2,(H,23,24)/b7-6+
InChIKey
FNQPIRNAHZGGGE-VOTSOKGWSA-N
Compound name
(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.08127 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08855 172.7
[M+Na]+ 356.07049 180.2
[M-H]- 332.07399 174.4
[M+NH4]+ 351.11509 185.8
[M+K]+ 372.04443 175.4
[M+H-H2O]+ 316.07853 163.4
[M+HCOO]- 378.07947 190.5
[M+CH3COO]- 392.09512 206.8
[M+Na-2H]- 354.05594 169.6
[M]+ 333.08072 172.2
[M]- 333.08182 172.2
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

No patent data available for this compound.