CID 1292591

5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H9BrF3N3S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2C3=CC=CC(=C3)C(F)(F)F)Br
InChI
InChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-20-21-14(23)22(13)10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23)
InChIKey
KJGQLFMQKQZDBW-UHFFFAOYSA-N
Compound name
3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.96527 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.97255 173.8
[M+Na]+ 421.95449 189.1
[M-H]- 397.95799 178.9
[M+NH4]+ 416.99909 187.6
[M+K]+ 437.92843 173.2
[M+H-H2O]+ 381.96253 170.7
[M+HCOO]- 443.96347 183.9
[M+CH3COO]- 457.97912 186.0
[M+Na-2H]- 419.93994 175.5
[M]+ 398.96472 189.9
[M]- 398.96582 189.9
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.