CID 3067438

Brn 5097303

Structural Information

Molecular Formula
C15H12BrN3OS
SMILES
CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CC=CC=C3O
InChI
InChI=1S/C15H12BrN3OS/c1-21-15-18-17-14(12-4-2-3-5-13(12)20)19(15)11-8-6-10(16)7-9-11/h2-9,20H,1H3
InChIKey
INFJYQRYTMVHIC-UHFFFAOYSA-N
Compound name
2-[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.98846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.99574 166.9
[M+Na]+ 383.97768 172.9
[M+NH4]+ 379.02228 171.4
[M+K]+ 399.95162 171.5
[M-H]- 359.98118 169.8
[M+Na-2H]- 381.96313 172.7
[M]+ 360.98791 167.9
[M]- 360.98901 167.9
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.