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]+ 393.09352 192.1
[M+Na]+ 415.07546 202.0
[M-H]- 391.07896 199.9
[M+NH4]+ 410.12006 200.7
[M+K]+ 431.04940 193.0
[M+H-H2O]+ 375.08350 180.7
[M+HCOO]- 437.08444 201.1
[M+CH3COO]- 451.10009 201.2
[M+Na-2H]- 413.06091 194.0
[M]+ 392.08569 195.4
[M]- 392.08679 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.