CID 4279907

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

Structural Information

Molecular Formula
C19H16ClN2O
SMILES
CC1=CC=C(C=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H16ClN2O/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
YBAINNGSZULUTG-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.09512 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10240 178.0
[M+Na]+ 346.08434 186.5
[M-H]- 322.08784 184.9
[M+NH4]+ 341.12894 189.4
[M+K]+ 362.05828 173.9
[M+H-H2O]+ 306.09238 170.2
[M+HCOO]- 368.09332 193.3
[M+CH3COO]- 382.10897 200.7
[M+Na-2H]- 344.06979 183.9
[M]+ 323.09457 179.1
[M]- 323.09567 179.1
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.