CID 135402764

Thio-dabo 5k

Structural Information

Molecular Formula
C16H19ClN2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C)CC2=CC(=CC=C2)Cl
InChI
InChI=1S/C16H19ClN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-6-5-7-13(17)8-12/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)
InChIKey
IACZUQUSRYEPFS-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.09067 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09795 170.6
[M+Na]+ 345.07989 180.4
[M-H]- 321.08339 173.8
[M+NH4]+ 340.12449 183.7
[M+K]+ 361.05383 172.7
[M+H-H2O]+ 305.08793 163.2
[M+HCOO]- 367.08887 179.8
[M+CH3COO]- 381.10452 204.8
[M+Na-2H]- 343.06534 170.0
[M]+ 322.09012 175.4
[M]- 322.09122 175.4
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.