CID 135402825

Thio-dabo 9-b

Structural Information

Molecular Formula
C16H20N2OS
SMILES
CC(C)SC1=N/C(=C/C2=CC=CC=C2)/C(C(=O)N1)(C)C
InChI
InChI=1S/C16H20N2OS/c1-11(2)20-15-17-13(16(3,4)14(19)18-15)10-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,17,18,19)/b13-10+
InChIKey
DEZWPNXOCRFPIH-JLHYYAGUSA-N
Compound name
(4E)-4-benzylidene-5,5-dimethyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.12964 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13692 166.3
[M+Na]+ 311.11886 174.0
[M-H]- 287.12236 168.9
[M+NH4]+ 306.16346 181.5
[M+K]+ 327.09280 168.2
[M+H-H2O]+ 271.12690 159.0
[M+HCOO]- 333.12784 177.6
[M+CH3COO]- 347.14349 198.0
[M+Na-2H]- 309.10431 166.3
[M]+ 288.12909 165.6
[M]- 288.13019 165.6
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.