CID 15957756

Schembl6087279

Structural Information

Molecular Formula
C22H22Cl2N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CC(=CC(=C3)Cl)Cl)C(C)C)C
InChI
InChI=1S/C22H22Cl2N2O2S/c1-12(2)19-20(27)25-22(28)26(11-15-8-16(23)10-17(24)9-15)21(19)29-18-6-13(3)5-14(4)7-18/h5-10,12H,11H2,1-4H3,(H,25,27,28)
InChIKey
IHUKGUYHFALUQR-UHFFFAOYSA-N
Compound name
1-[(3,5-dichlorophenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

448.0779 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08518 198.8
[M+Na]+ 471.06712 210.6
[M-H]- 447.07062 205.3
[M+NH4]+ 466.11172 207.6
[M+K]+ 487.04106 201.2
[M+H-H2O]+ 431.07516 190.7
[M+HCOO]- 493.07610 202.7
[M+CH3COO]- 507.09175 228.7
[M+Na-2H]- 469.05257 194.6
[M]+ 448.07735 206.7
[M]- 448.07845 206.7
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