CID 4179025

74439-19-3

Structural Information

Molecular Formula
C19H17N2O2
SMILES
COC1=CC=C(C=C1)C(=O)C[N+]2=CN=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H17N2O2/c1-23-17-9-7-16(8-10-17)19(22)13-21-12-11-18(20-14-21)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3/q+1
InChIKey
HNFCAQYXQRNBGM-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.129 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13628 175.8
[M+Na]+ 328.11822 182.7
[M-H]- 304.12172 182.9
[M+NH4]+ 323.16282 186.7
[M+K]+ 344.09216 172.0
[M+H-H2O]+ 288.12626 167.3
[M+HCOO]- 350.12720 196.0
[M+CH3COO]- 364.14285 198.0
[M+Na-2H]- 326.10367 183.0
[M]+ 305.12845 175.6
[M]- 305.12955 175.6
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.