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]+ 275.12126 160.8
[M+Na]+ 297.10320 169.6
[M-H]- 273.10670 163.9
[M+NH4]+ 292.14780 176.7
[M+K]+ 313.07714 164.0
[M+H-H2O]+ 257.11124 153.9
[M+HCOO]- 319.11218 172.3
[M+CH3COO]- 333.12783 197.6
[M+Na-2H]- 295.08865 160.7
[M]+ 274.11343 160.3
[M]- 274.11453 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.