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]+ 315.152576 174.1
[M+Na]+ 337.134518 182.5
[M-H]- 313.138024 180.3
[M+NH4]+ 332.179123 188.1
[M+K]+ 353.108458 175.5
[M+H-H2O]+ 297.142560 165.8
[M+HCOO]- 359.143501 188.0
[M+CH3COO]- 373.159151 184.5
[M+Na-2H]- 335.119966 171.6
[M]+ 314.14475142 174.0
[M]- 314.14584858 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.