CID 6868967

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-[2-(trifluoromethyl)phenyl]methylidene]acetohydrazide

Structural Information

Molecular Formula
C24H17BrF3N5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=CC=C3C(F)(F)F)C4=CC=C(C=C4)Br
InChI
InChI=1S/C24H17BrF3N5OS/c25-18-12-10-16(11-13-18)22-31-32-23(33(22)19-7-2-1-3-8-19)35-15-21(34)30-29-14-17-6-4-5-9-20(17)24(26,27)28/h1-14H,15H2,(H,30,34)/b29-14+
InChIKey
XUORTDMAWLCAQR-IPPBACCNSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.02893 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.036206 214.4
[M+Na]+ 582.018148 225.1
[M-H]- 558.021654 223.5
[M+NH4]+ 577.062753 221.4
[M+K]+ 597.992088 209.3
[M+H-H2O]+ 542.026190 207.7
[M+HCOO]- 604.027131 226.6
[M+CH3COO]- 618.042781 223.2
[M+Na-2H]- 580.003596 215.9
[M]+ 559.02838142 232.6
[M]- 559.02947858 232.6
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.