CID 135402821

Thio-dabo 8i

Structural Information

Molecular Formula
C17H22N2OS
SMILES
CC1=CC(=CC=C1)CC2=C(C(=O)NC(=N2)SCC(C)C)C
InChI
InChI=1S/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)
InChIKey
XRIKNNUTOSTBCG-UHFFFAOYSA-N
Compound name
5-methyl-4-[(3-methylphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1453 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15258 170.2
[M+Na]+ 325.13452 179.0
[M-H]- 301.13802 173.4
[M+NH4]+ 320.17912 183.2
[M+K]+ 341.10846 172.5
[M+H-H2O]+ 285.14256 162.0
[M+HCOO]- 347.14350 183.7
[M+CH3COO]- 361.15915 204.2
[M+Na-2H]- 323.11997 169.4
[M]+ 302.14475 173.4
[M]- 302.14585 173.4
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.