CID 135511219

4-(1h-indol-3-ylmethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C17H19N3OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CNC3=CC=CC=C32
InChI
InChI=1S/C17H19N3OS/c1-3-11(2)22-17-19-13(9-16(21)20-17)8-12-10-18-15-7-5-4-6-14(12)15/h4-7,9-11,18H,3,8H2,1-2H3,(H,19,20,21)
InChIKey
JWXLFUDFCODUCG-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(1H-indol-3-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.12488 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 172.2
[M+Na]+ 336.11410 182.4
[M-H]- 312.11760 174.2
[M+NH4]+ 331.15870 185.4
[M+K]+ 352.08804 174.6
[M+H-H2O]+ 296.12214 164.4
[M+HCOO]- 358.12308 185.3
[M+CH3COO]- 372.13873 182.4
[M+Na-2H]- 334.09955 173.1
[M]+ 313.12433 175.1
[M]- 313.12543 175.1
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

No patent data available for this compound.