CID 461171

162152-09-2

Structural Information

Molecular Formula
C17H18FNO3
SMILES
CCOC(=O)C1=C(N(C(=C1C(=O)C2=CC=CC=C2F)C)C)C
InChI
InChI=1S/C17H18FNO3/c1-5-22-17(21)15-11(3)19(4)10(2)14(15)16(20)12-8-6-7-9-13(12)18/h6-9H,5H2,1-4H3
InChIKey
VOKLPKPFQPINDU-UHFFFAOYSA-N
Compound name
ethyl 4-(2-fluorobenzoyl)-1,2,5-trimethylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.12708 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13436 167.6
[M+Na]+ 326.11630 177.4
[M-H]- 302.11980 172.9
[M+NH4]+ 321.16090 183.9
[M+K]+ 342.09024 174.0
[M+H-H2O]+ 286.12434 159.6
[M+HCOO]- 348.12528 188.5
[M+CH3COO]- 362.14093 207.6
[M+Na-2H]- 324.10175 165.4
[M]+ 303.12653 171.6
[M]- 303.12763 171.6
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

No patent data available for this compound.