CID 135402796

Thio-dabo 6d

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C)COC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O2S/c1-4-11(2)21-16-17-14(12(3)15(19)18-16)10-20-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)
InChIKey
MAPWTICNIDTRHH-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-5-methyl-4-(phenoxymethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.12454 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 169.6
[M+Na]+ 327.11376 177.8
[M-H]- 303.11726 172.6
[M+NH4]+ 322.15836 182.1
[M+K]+ 343.08770 172.1
[M+H-H2O]+ 287.12180 161.1
[M+HCOO]- 349.12274 183.7
[M+CH3COO]- 363.13839 202.1
[M+Na-2H]- 325.09921 170.1
[M]+ 304.12399 173.4
[M]- 304.12509 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.