CID 3067437

Brn 5109915

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CCCCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3O
InChI
InChI=1S/C18H19N3OS/c1-2-3-13-23-18-20-19-17(15-11-7-8-12-16(15)22)21(18)14-9-5-4-6-10-14/h4-12,22H,2-3,13H2,1H3
InChIKey
GNOAOPOERPYYQR-UHFFFAOYSA-N
Compound name
2-(5-butylsulfanyl-4-phenyl-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 176.6
[M+Na]+ 348.11410 191.7
[M+NH4]+ 343.15870 184.4
[M+K]+ 364.08804 183.0
[M-H]- 324.11760 181.4
[M+Na-2H]- 346.09955 185.6
[M]+ 325.12433 180.7
[M]- 325.12543 180.7
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.