CID 3405146

Dtxsid301159645

Structural Information

Molecular Formula
C21H17ClN4S
SMILES
CSC1=NC=C(C(=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4)Cl
InChI
InChI=1S/C21H17ClN4S/c1-27-20-24-14-18(22)19(25-20)21(26-13-12-23-15-26,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15H,1H3
InChIKey
NLEJMMOFLMHUIS-UHFFFAOYSA-N
Compound name
5-chloro-4-[imidazol-1-yl(diphenyl)methyl]-2-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.08624 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.093516 192.1
[M+Na]+ 415.075458 202.0
[M-H]- 391.078964 199.9
[M+NH4]+ 410.120063 200.7
[M+K]+ 431.049398 193.0
[M+H-H2O]+ 375.083500 180.7
[M+HCOO]- 437.084441 201.1
[M+CH3COO]- 451.100091 201.2
[M+Na-2H]- 413.060906 194.0
[M]+ 392.08569142 195.4
[M]- 392.08678858 195.4
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.