CID 3434085

3-(4-ethoxyphenyl)-5-(methylsulfanyl)-4-phenyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC
InChI
InChI=1S/C17H17N3OS/c1-3-21-15-11-9-13(10-12-15)16-18-19-17(22-2)20(16)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKey
BRLPRJYJAADVLX-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10922 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11650 171.7
[M+Na]+ 334.09844 181.9
[M-H]- 310.10194 178.4
[M+NH4]+ 329.14304 185.0
[M+K]+ 350.07238 175.9
[M+H-H2O]+ 294.10648 162.1
[M+HCOO]- 356.10742 188.7
[M+CH3COO]- 370.12307 183.1
[M+Na-2H]- 332.08389 172.5
[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.