CID 508517

5-[imidazol-1-yl(phenyl)methyl]-2-methylsulfanyl-4-phenyl-pyrimidine

Structural Information

Molecular Formula
C21H18N4S
SMILES
CSC1=NC=C(C(=N1)C2=CC=CC=C2)C(C3=CC=CC=C3)N4C=CN=C4
InChI
InChI=1S/C21H18N4S/c1-26-21-23-14-18(19(24-21)16-8-4-2-5-9-16)20(25-13-12-22-15-25)17-10-6-3-7-11-17/h2-15,20H,1H3
InChIKey
YHXDBQQNBUIOSQ-UHFFFAOYSA-N
Compound name
5-[imidazol-1-yl(phenyl)methyl]-2-methylsulfanyl-4-phenylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.1252 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13248 183.6
[M+Na]+ 381.11442 192.4
[M-H]- 357.11792 191.5
[M+NH4]+ 376.15902 192.6
[M+K]+ 397.08836 184.4
[M+H-H2O]+ 341.12246 172.2
[M+HCOO]- 403.12340 198.0
[M+CH3COO]- 417.13905 193.2
[M+Na-2H]- 379.09987 184.5
[M]+ 358.12465 185.0
[M]- 358.12575 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.