CID 135402823

Thio-dabo 8k

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CC1=CC(=CC=C1)CC2=C(C(=O)NC(=N2)SC3CCCC3)C
InChI
InChI=1S/C18H22N2OS/c1-12-6-5-7-14(10-12)11-16-13(2)17(21)20-18(19-16)22-15-8-3-4-9-15/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,19,20,21)
InChIKey
MKHFHHLLYNWQHF-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 174.1
[M+Na]+ 337.13452 182.5
[M-H]- 313.13802 180.3
[M+NH4]+ 332.17912 188.1
[M+K]+ 353.10846 175.5
[M+H-H2O]+ 297.14256 165.8
[M+HCOO]- 359.14350 188.0
[M+CH3COO]- 373.15915 184.5
[M+Na-2H]- 335.11997 171.6
[M]+ 314.14475 174.0
[M]- 314.14585 174.0
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.