CID 135402826

Thio-dabo 9c

Structural Information

Molecular Formula
C17H22N2OS
SMILES
CC(C)CSC1=N/C(=C/C2=CC=CC=C2)/C(C(=O)N1)(C)C
InChI
InChI=1S/C17H22N2OS/c1-12(2)11-21-16-18-14(17(3,4)15(20)19-16)10-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3,(H,18,19,20)/b14-10+
InChIKey
RAUMIIXCIQCHJY-GXDHUFHOSA-N
Compound name
(4E)-4-benzylidene-5,5-dimethyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15258 170.6
[M+Na]+ 325.13452 177.7
[M-H]- 301.13802 172.9
[M+NH4]+ 320.17912 185.2
[M+K]+ 341.10846 171.7
[M+H-H2O]+ 285.14256 163.0
[M+HCOO]- 347.14350 181.5
[M+CH3COO]- 361.15915 201.0
[M+Na-2H]- 323.11997 170.1
[M]+ 302.14475 170.1
[M]- 302.14585 170.1
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.