CID 15957793

Schembl6086113

Structural Information

Molecular Formula
C20H20ClN3O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=NC(=CC=C2)Cl)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H20ClN3O2S/c1-4-16-18(25)23-20(26)24(11-14-6-5-7-17(21)22-14)19(16)27-15-9-12(2)8-13(3)10-15/h5-10H,4,11H2,1-3H3,(H,23,25,26)
InChIKey
QLEZDJIQYUJHCE-UHFFFAOYSA-N
Compound name
1-[(6-chloropyridin-2-yl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

401.09647 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10375 192.7
[M+Na]+ 424.08569 204.9
[M-H]- 400.08919 198.3
[M+NH4]+ 419.13029 201.2
[M+K]+ 440.05963 195.3
[M+H-H2O]+ 384.09373 183.1
[M+HCOO]- 446.09467 201.8
[M+CH3COO]- 460.11032 202.3
[M+Na-2H]- 422.07114 191.4
[M]+ 401.09592 199.1
[M]- 401.09702 199.1
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

patents stripe