CID 3465357

1-(2-(4-fluorophenyl)-2-oxoethyl)-4-(4-methylphenyl)pyrimidin-1-ium bromide

Structural Information

Molecular Formula
C19H16FN2O
SMILES
CC1=CC=C(C=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H16FN2O/c1-14-2-4-15(5-3-14)18-10-11-22(13-21-18)12-19(23)16-6-8-17(20)9-7-16/h2-11,13H,12H2,1H3/q+1
InChIKey
NGYYXSNFDLOLTC-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.12466 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13194 175.3
[M+Na]+ 330.11388 183.4
[M-H]- 306.11738 181.3
[M+NH4]+ 325.15848 186.5
[M+K]+ 346.08782 171.5
[M+H-H2O]+ 290.12192 166.2
[M+HCOO]- 352.12286 194.2
[M+CH3COO]- 366.13851 199.7
[M+Na-2H]- 328.09933 181.2
[M]+ 307.12411 173.2
[M]- 307.12521 173.2
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.