CID 339568

83676-82-8

Structural Information

Molecular Formula
C16H12N4OS
SMILES
C1=CC=C(C=C1)C2=NN=C3N2N=C(S3)COC4=CC=CC=C4
InChI
InChI=1S/C16H12N4OS/c1-3-7-12(8-4-1)15-17-18-16-20(15)19-14(22-16)11-21-13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
JBBHXXMWRDMODG-UHFFFAOYSA-N
Compound name
6-(phenoxymethyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

308.07318 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08046 167.3
[M+Na]+ 331.06240 179.8
[M-H]- 307.06590 174.7
[M+NH4]+ 326.10700 182.1
[M+K]+ 347.03634 174.0
[M+H-H2O]+ 291.07044 158.4
[M+HCOO]- 353.07138 185.8
[M+CH3COO]- 367.08703 179.7
[M+Na-2H]- 329.04785 170.0
[M]+ 308.07263 173.3
[M]- 308.07373 173.3
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.