CID 135511200

4-benzyl-5-(1-piperidylmethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C21H29N3OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)CN2CCCCC2)CC3=CC=CC=C3
InChI
InChI=1S/C21H29N3OS/c1-3-16(2)26-21-22-19(14-17-10-6-4-7-11-17)18(20(25)23-21)15-24-12-8-5-9-13-24/h4,6-7,10-11,16H,3,5,8-9,12-15H2,1-2H3,(H,22,23,25)
InChIKey
COLDOTHWUKRTJC-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.20312 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.21040 189.8
[M+Na]+ 394.19234 194.2
[M-H]- 370.19584 192.7
[M+NH4]+ 389.23694 197.4
[M+K]+ 410.16628 186.6
[M+H-H2O]+ 354.20038 179.0
[M+HCOO]- 416.20132 197.8
[M+CH3COO]- 430.21697 196.6
[M+Na-2H]- 392.17779 187.5
[M]+ 371.20257 187.5
[M]- 371.20367 187.5
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

No patent data available for this compound.