CID 15957705

Chembl564188

Structural Information

Molecular Formula
C22H30N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3CCCCC3)C(C)C)C
InChI
InChI=1S/C22H30N2O2S/c1-14(2)19-20(25)23-22(26)24(13-17-8-6-5-7-9-17)21(19)27-18-11-15(3)10-16(4)12-18/h10-12,14,17H,5-9,13H2,1-4H3,(H,23,25,26)
InChIKey
IBHSCCNXIGAUSB-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

386.2028 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21008 193.3
[M+Na]+ 409.19202 199.8
[M-H]- 385.19552 198.6
[M+NH4]+ 404.23662 202.3
[M+K]+ 425.16596 192.5
[M+H-H2O]+ 369.20006 183.6
[M+HCOO]- 431.20100 202.5
[M+CH3COO]- 445.21665 220.0
[M+Na-2H]- 407.17747 188.5
[M]+ 386.20225 192.9
[M]- 386.20335 192.9
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

patents stripe