CID 5147866

1-[2-(4-fluorophenyl)-2-oxoethyl]-4-(2-thienyl)pyrimidin-1-ium bromide

Structural Information

Molecular Formula
C16H12FN2OS
SMILES
C1=CSC(=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H12FN2OS/c17-13-5-3-12(4-6-13)15(20)10-19-8-7-14(18-11-19)16-2-1-9-21-16/h1-9,11H,10H2/q+1
InChIKey
IGBNUSPLRCNNAM-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.06543 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07271 167.0
[M+Na]+ 322.05465 176.2
[M-H]- 298.05815 173.9
[M+NH4]+ 317.09925 181.2
[M+K]+ 338.02859 164.8
[M+H-H2O]+ 282.06269 159.9
[M+HCOO]- 344.06363 183.4
[M+CH3COO]- 358.07928 193.1
[M+Na-2H]- 320.04010 169.8
[M]+ 299.06488 166.8
[M]- 299.06598 166.8
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.