CID 6882199

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

Structural Information

Molecular Formula
C27H20BrN5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=CC4=CC=CC=C43)C5=CC=C(C=C5)Br
InChI
InChI=1S/C27H20BrN5OS/c28-22-15-13-20(14-16-22)26-31-32-27(33(26)23-10-2-1-3-11-23)35-18-25(34)30-29-17-21-9-6-8-19-7-4-5-12-24(19)21/h1-17H,18H2,(H,30,34)/b29-17+
InChIKey
CTZPIEYHJCXJGV-STBIYBPSSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0572 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.06448 210.7
[M+Na]+ 564.04642 221.5
[M-H]- 540.04992 224.0
[M+NH4]+ 559.09102 219.1
[M+K]+ 580.02036 206.6
[M+H-H2O]+ 524.05446 206.3
[M+HCOO]- 586.05540 227.3
[M+CH3COO]- 600.07105 220.8
[M+Na-2H]- 562.03187 215.5
[M]+ 541.05665 232.8
[M]- 541.05775 232.8
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.