CID 3067444

Brn 5106943

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]+ 312.11650 172.0
[M+Na]+ 334.09844 182.6
[M-H]- 310.10194 177.8
[M+NH4]+ 329.14304 184.9
[M+K]+ 350.07238 175.7
[M+H-H2O]+ 294.10648 163.0
[M+HCOO]- 356.10742 187.5
[M+CH3COO]- 370.12307 183.1
[M+Na-2H]- 332.08389 171.8
[M]+ 311.10867 175.4
[M]- 311.10977 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.