CID 5278559

Chembl100315

Structural Information

Molecular Formula
C17H16FNO3
SMILES
CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C17H16FNO3/c1-3-22-16(20)9-8-15-10-13(11-19(15)2)17(21)12-4-6-14(18)7-5-12/h4-11H,3H2,1-2H3/b9-8+
InChIKey
GOPNUXYJWJBYSN-CMDGGOBGSA-N
Compound name
ethyl (E)-3-[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.11142 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11870 168.3
[M+Na]+ 324.10064 176.6
[M-H]- 300.10414 172.8
[M+NH4]+ 319.14524 184.0
[M+K]+ 340.07458 172.5
[M+H-H2O]+ 284.10868 159.7
[M+HCOO]- 346.10962 189.4
[M+CH3COO]- 360.12527 203.6
[M+Na-2H]- 322.08609 167.3
[M]+ 301.11087 170.7
[M]- 301.11197 170.7
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.