CID 5278354

Rds 1628

Structural Information

Molecular Formula
C21H17FN2O3
SMILES
C1=CC=C(C=C1)C2=CN(C=C2C(=O)CC(=N)C(=O)O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C21H17FN2O3/c22-16-8-6-14(7-9-16)11-24-12-17(15-4-2-1-3-5-15)18(13-24)20(25)10-19(23)21(26)27/h1-9,12-13,23H,10-11H2,(H,26,27)
InChIKey
XWZPKEWWMKEBMX-UHFFFAOYSA-N
Compound name
4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2-imino-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1223 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12958 184.7
[M+Na]+ 387.11152 190.3
[M-H]- 363.11502 190.8
[M+NH4]+ 382.15612 195.6
[M+K]+ 403.08546 184.6
[M+H-H2O]+ 347.11956 174.5
[M+HCOO]- 409.12050 204.0
[M+CH3COO]- 423.13615 216.5
[M+Na-2H]- 385.09697 182.8
[M]+ 364.12175 182.8
[M]- 364.12285 182.8
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.