CID 135480607

(z)-2-(6-phenethylpyrimidin-4-yl)-1-(1,3,4-thiadiazol-2-yl)ethenol

Structural Information

Molecular Formula
C16H14N4OS
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C=C(/C3=NN=CS3)\O
InChI
InChI=1S/C16H14N4OS/c21-15(16-20-19-11-22-16)9-14-8-13(17-10-18-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,21H,6-7H2/b15-9-
InChIKey
FDLLZQCKMRLQGM-DHDCSXOGSA-N
Compound name
(Z)-2-[6-(2-phenylethyl)pyrimidin-4-yl]-1-(1,3,4-thiadiazol-2-yl)ethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.08884 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 169.9
[M+Na]+ 333.07806 178.4
[M-H]- 309.08156 173.5
[M+NH4]+ 328.12266 180.5
[M+K]+ 349.05200 171.5
[M+H-H2O]+ 293.08610 160.0
[M+HCOO]- 355.08704 183.7
[M+CH3COO]- 369.10269 179.7
[M+Na-2H]- 331.06351 171.3
[M]+ 310.08829 170.7
[M]- 310.08939 170.7
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.