CID 15957794

Schembl6086685

Structural Information

Molecular Formula
C21H22ClN3O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=NC(=CC=C3)Cl)C(C)C)C
InChI
InChI=1S/C21H22ClN3O2S/c1-12(2)18-19(26)24-21(27)25(11-15-6-5-7-17(22)23-15)20(18)28-16-9-13(3)8-14(4)10-16/h5-10,12H,11H2,1-4H3,(H,24,26,27)
InChIKey
AJGLCKQTMTWTMF-UHFFFAOYSA-N
Compound name
1-[(6-chloropyridin-2-yl)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

2
Patents

415.11212 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11940 195.6
[M+Na]+ 438.10134 207.0
[M-H]- 414.10484 201.2
[M+NH4]+ 433.14594 203.5
[M+K]+ 454.07528 197.8
[M+H-H2O]+ 398.10938 186.1
[M+HCOO]- 460.11032 203.4
[M+CH3COO]- 474.12597 204.8
[M+Na-2H]- 436.08679 193.0
[M]+ 415.11157 201.9
[M]- 415.11267 201.9
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