CID 3033285

63990-68-1

Structural Information

Molecular Formula
C15H18N2OS
SMILES
CC1=CC(NC(=S)N1C2=CC=C(C=C2)C(=O)C)(C)C
InChI
InChI=1S/C15H18N2OS/c1-10-9-15(3,4)16-14(19)17(10)13-7-5-12(6-8-13)11(2)18/h5-9H,1-4H3,(H,16,19)
InChIKey
GWNDISICAKEBKR-UHFFFAOYSA-N
Compound name
1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.11398 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.121256 160.8
[M+Na]+ 297.103198 169.6
[M-H]- 273.106704 163.9
[M+NH4]+ 292.147803 176.7
[M+K]+ 313.077138 164.0
[M+H-H2O]+ 257.111240 153.9
[M+HCOO]- 319.112181 172.3
[M+CH3COO]- 333.127831 197.6
[M+Na-2H]- 295.088646 160.7
[M]+ 274.11343142 160.3
[M]- 274.11452858 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.