CID 3067439

Brn 5111155

Structural Information

Molecular Formula
C16H14BrN3OS
SMILES
CCSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CC=CC=C3O
InChI
InChI=1S/C16H14BrN3OS/c1-2-22-16-19-18-15(13-5-3-4-6-14(13)21)20(16)12-9-7-11(17)8-10-12/h3-10,21H,2H2,1H3
InChIKey
AMTBLOWTYLLJEA-UHFFFAOYSA-N
Compound name
2-[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0041 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.01138 171.3
[M+Na]+ 397.99332 177.1
[M+NH4]+ 393.03792 175.7
[M+K]+ 413.96726 175.5
[M-H]- 373.99682 174.2
[M+Na-2H]- 395.97877 176.9
[M]+ 375.00355 172.3
[M]- 375.00465 172.3
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.