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 167.7
[M+Na]+ 320.08282 178.8
[M-H]- 296.08632 173.7
[M+NH4]+ 315.12742 181.2
[M+K]+ 336.05676 172.1
[M+H-H2O]+ 280.09086 159.0
[M+HCOO]- 342.09180 183.6
[M+CH3COO]- 356.10745 179.3
[M+Na-2H]- 318.06827 168.0
[M]+ 297.09305 170.8
[M]- 297.09415 170.8
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.