CID 510815

Schembl7194312

Structural Information

Molecular Formula
C15H11FINO4
SMILES
C1=CC(=CC=C1CN2C=C(C=C2C(=O)CC(=O)C(=O)O)I)F
InChI
InChI=1S/C15H11FINO4/c16-10-3-1-9(2-4-10)7-18-8-11(17)5-12(18)13(19)6-14(20)15(21)22/h1-5,8H,6-7H2,(H,21,22)
InChIKey
VDJSPLGSMYAWAM-UHFFFAOYSA-N
Compound name
4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

414.97168 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.97896 175.1
[M+Na]+ 437.96090 175.6
[M-H]- 413.96440 171.2
[M+NH4]+ 433.00550 184.5
[M+K]+ 453.93484 178.0
[M+H-H2O]+ 397.96894 163.3
[M+HCOO]- 459.96988 189.1
[M+CH3COO]- 473.98553 209.6
[M+Na-2H]- 435.94635 161.6
[M]+ 414.97113 173.1
[M]- 414.97223 173.1
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