CID 2819340

Ccg-55404

Structural Information

Molecular Formula
C16H16ClN3O3S
SMILES
CC1=CC(=NC(=N1)C)N/C=C(\C(=O)C)/S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H16ClN3O3S/c1-10-8-16(20-12(3)19-10)18-9-15(11(2)21)24(22,23)14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H,18,19,20)/b15-9+
InChIKey
GBGURCRXAPXCOJ-OQLLNIDSSA-N
Compound name
(E)-3-(4-chlorophenyl)sulfonyl-4-[(2,6-dimethylpyrimidin-4-yl)amino]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.0601 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.067376 180.5
[M+Na]+ 388.049318 189.3
[M-H]- 364.052824 185.3
[M+NH4]+ 383.093923 191.4
[M+K]+ 404.023258 182.9
[M+H-H2O]+ 348.057360 172.8
[M+HCOO]- 410.058301 190.7
[M+CH3COO]- 424.073951 213.6
[M+Na-2H]- 386.034766 181.9
[M]+ 365.05955142 185.6
[M]- 365.06064858 185.6
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.