CID 3067444

81518-44-7

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CCSC1=NN=C(N1C2=CC=CC=C2C)C3=CC=CC=C3O
InChI
InChI=1S/C17H17N3OS/c1-3-22-17-19-18-16(13-9-5-7-11-15(13)21)20(17)14-10-6-4-8-12(14)2/h4-11,21H,3H2,1-2H3
InChIKey
SPLNCEAIVDZAMJ-UHFFFAOYSA-N
Compound name
2-[5-ethylsulfanyl-4-(2-methylphenyl)-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

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.116496 172.0
[M+Na]+ 334.098438 182.6
[M-H]- 310.101944 177.8
[M+NH4]+ 329.143043 184.9
[M+K]+ 350.072378 175.7
[M+H-H2O]+ 294.106480 163.0
[M+HCOO]- 356.107421 187.5
[M+CH3COO]- 370.123071 183.1
[M+Na-2H]- 332.083886 171.8
[M]+ 311.10867142 175.4
[M]- 311.10976858 175.4
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.