CID 135402824

Thio-dabo 9-a

Structural Information

Molecular Formula
C14H16N2OS
SMILES
CC1(/C(=C\C2=CC=CC=C2)/N=C(NC1=O)SC)C
InChI
InChI=1S/C14H16N2OS/c1-14(2)11(9-10-7-5-4-6-8-10)15-13(18-3)16-12(14)17/h4-9H,1-3H3,(H,15,16,17)/b11-9+
InChIKey
RIFGLRPLDVBMPO-PKNBQFBNSA-N
Compound name
(4E)-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.09833 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10561 158.2
[M+Na]+ 283.08755 167.1
[M-H]- 259.09105 161.1
[M+NH4]+ 278.13215 174.6
[M+K]+ 299.06149 161.2
[M+H-H2O]+ 243.09559 151.0
[M+HCOO]- 305.09653 171.2
[M+CH3COO]- 319.11218 191.2
[M+Na-2H]- 281.07300 160.1
[M]+ 260.09778 157.3
[M]- 260.09888 157.3
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.