CID 1256401

Brn 5073358

Structural Information

Molecular Formula
C15H13N3OS
SMILES
CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3O
InChI
InChI=1S/C15H13N3OS/c1-20-15-17-16-14(12-9-5-6-10-13(12)19)18(15)11-7-3-2-4-8-11/h2-10,19H,1H3
InChIKey
NFEPEHYQTDIYCQ-UHFFFAOYSA-N
Compound name
2-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

283.07794 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08522 162.9
[M+Na]+ 306.06716 173.7
[M-H]- 282.07066 168.7
[M+NH4]+ 301.11176 176.8
[M+K]+ 322.04110 167.2
[M+H-H2O]+ 266.07520 154.2
[M+HCOO]- 328.07614 179.2
[M+CH3COO]- 342.09179 174.7
[M+Na-2H]- 304.05261 164.5
[M]+ 283.07739 165.3
[M]- 283.07849 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.