CID 135511218

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

Structural Information

Molecular Formula
C17H19N3OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CN2C=CC3=CC=CC=C32
InChI
InChI=1S/C17H19N3OS/c1-3-12(2)22-17-18-14(10-16(21)19-17)11-20-9-8-13-6-4-5-7-15(13)20/h4-10,12H,3,11H2,1-2H3,(H,18,19,21)
InChIKey
TUCIQELTTXFRPV-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(indol-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.12488 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 172.4
[M+Na]+ 336.11410 183.1
[M-H]- 312.11760 175.8
[M+NH4]+ 331.15870 186.4
[M+K]+ 352.08804 176.1
[M+H-H2O]+ 296.12214 164.2
[M+HCOO]- 358.12308 187.0
[M+CH3COO]- 372.13873 183.3
[M+Na-2H]- 334.09955 173.6
[M]+ 313.12433 177.0
[M]- 313.12543 177.0
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.