CID 3067443

Brn 5093265

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CC1=CC=CC=C1N2C(=NN=C2SC)C3=CC=CC=C3O
InChI
InChI=1S/C16H15N3OS/c1-11-7-3-5-9-13(11)19-15(17-18-16(19)21-2)12-8-4-6-10-14(12)20/h3-10,20H,1-2H3
InChIKey
ORMHCZFSCGVQGH-UHFFFAOYSA-N
Compound name
2-[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0936 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 168.5
[M+Na]+ 320.08282 184.4
[M+NH4]+ 315.12742 176.7
[M+K]+ 336.05676 176.3
[M-H]- 296.08632 173.5
[M+Na-2H]- 318.06827 177.7
[M]+ 297.09305 172.8
[M]- 297.09415 172.8
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.