CID 15957755

Schembl6085656

Structural Information

Molecular Formula
C21H20Cl2N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)Cl)Cl)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H20Cl2N2O2S/c1-4-18-19(26)24-21(27)25(11-14-8-15(22)10-16(23)9-14)20(18)28-17-6-12(2)5-13(3)7-17/h5-10H,4,11H2,1-3H3,(H,24,26,27)
InChIKey
MPAMTIHUGOFKHI-UHFFFAOYSA-N
Compound name
1-[(3,5-dichlorophenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

434.06226 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.06954 196.4
[M+Na]+ 457.05148 209.0
[M-H]- 433.05498 202.8
[M+NH4]+ 452.09608 205.7
[M+K]+ 473.02542 199.1
[M+H-H2O]+ 417.05952 188.1
[M+HCOO]- 479.06046 201.5
[M+CH3COO]- 493.07611 205.9
[M+Na-2H]- 455.03693 193.4
[M]+ 434.06171 204.3
[M]- 434.06281 204.3
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