CID 3067446

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

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CCCSC1=NN=C(N1C2=CC=CC=C2C)C3=CC=CC=C3O
InChI
InChI=1S/C18H19N3OS/c1-3-12-23-18-20-19-17(14-9-5-7-11-16(14)22)21(18)15-10-6-4-8-13(15)2/h4-11,22H,3,12H2,1-2H3
InChIKey
JEDRHTBAXYGKCY-UHFFFAOYSA-N
Compound name
2-[4-(2-methylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12488 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 177.3
[M+Na]+ 348.11410 192.7
[M+NH4]+ 343.15870 185.1
[M+K]+ 364.08804 184.2
[M-H]- 324.11760 182.2
[M+Na-2H]- 346.09955 186.0
[M]+ 325.12433 181.5
[M]- 325.12543 181.5
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.