CID 5191739

1-[2-(4-bromophenyl)-2-oxoethyl]-4-(4-methylphenyl)pyrimidin-1-ium bromide

Structural Information

Molecular Formula
C19H16BrN2O
SMILES
CC1=CC=C(C=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H16BrN2O/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
GZMUNFUSKAJTGZ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

367.0446 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.05188 181.9
[M+Na]+ 390.03382 192.3
[M-H]- 366.03732 191.5
[M+NH4]+ 385.07842 194.9
[M+K]+ 406.00776 174.3
[M+H-H2O]+ 350.04186 181.1
[M+HCOO]- 412.04280 199.7
[M+CH3COO]- 426.05845 205.8
[M+Na-2H]- 388.01927 189.1
[M]+ 367.04405 200.0
[M]- 367.04515 200.0
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

patents stripe