CID 135461060

Chembl198465

Structural Information

Molecular Formula
C20H15Cl2N3OS
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H15Cl2N3OS/c1-12-18(9-15-16(21)3-2-4-17(15)22)24-20(25-19(12)26)27-11-14-7-5-13(10-23)6-8-14/h2-8H,9,11H2,1H3,(H,24,25,26)
InChIKey
DKTGRYBJHYIZRZ-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

415.03128 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.03856 196.4
[M+Na]+ 438.02050 209.9
[M-H]- 414.02400 200.6
[M+NH4]+ 433.06510 204.9
[M+K]+ 453.99444 199.0
[M+H-H2O]+ 398.02854 181.9
[M+HCOO]- 460.02948 199.2
[M+CH3COO]- 474.04513 204.0
[M+Na-2H]- 436.00595 194.7
[M]+ 415.03073 196.5
[M]- 415.03183 196.5
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.