CID 135541348

Schembl13754956

Structural Information

Molecular Formula
C17H15N3OS
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C=C(/C3=NC=CS3)\O
InChI
InChI=1S/C17H15N3OS/c21-16(17-18-8-9-22-17)11-15-10-14(19-12-20-15)7-6-13-4-2-1-3-5-13/h1-5,8-12,21H,6-7H2/b16-11-
InChIKey
JQPPFJGTMDJXKM-WJDWOHSUSA-N
Compound name
(Z)-2-[6-(2-phenylethyl)pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

309.0936 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10088 170.6
[M+Na]+ 332.08282 178.6
[M-H]- 308.08632 175.4
[M+NH4]+ 327.12742 182.6
[M+K]+ 348.05676 171.7
[M+H-H2O]+ 292.09086 161.2
[M+HCOO]- 354.09180 185.4
[M+CH3COO]- 368.10745 180.7
[M+Na-2H]- 330.06827 171.6
[M]+ 309.09305 171.4
[M]- 309.09415 171.4
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

patents stripe