CID 3067436

2-(4-phenyl-5-(propylthio)-4h-1,2,4-triazol-3-yl)phenol

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CCCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3O
InChI
InChI=1S/C17H17N3OS/c1-2-12-22-17-19-18-16(14-10-6-7-11-15(14)21)20(17)13-8-4-3-5-9-13/h3-11,21H,2,12H2,1H3
InChIKey
BYFISJMGFHEOSK-UHFFFAOYSA-N
Compound name
2-(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10922 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11650 172.2
[M+Na]+ 334.09844 187.5
[M+NH4]+ 329.14304 180.2
[M+K]+ 350.07238 179.0
[M-H]- 310.10194 177.1
[M+Na-2H]- 332.08389 181.5
[M]+ 311.10867 176.4
[M]- 311.10977 176.4
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.