CID 3067436

81518-36-7

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]+ 312.116496 171.4
[M+Na]+ 334.098438 181.2
[M-H]- 310.101944 176.8
[M+NH4]+ 329.143043 184.1
[M+K]+ 350.072378 174.3
[M+H-H2O]+ 294.106480 162.3
[M+HCOO]- 356.107421 187.1
[M+CH3COO]- 370.123071 182.3
[M+Na-2H]- 332.083886 172.0
[M]+ 311.10867142 174.4
[M]- 311.10976858 174.4
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.