CID 6887380

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

Structural Information

Molecular Formula
C23H17BrN6O3S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=CC=C3[N+](=O)[O-])C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H17BrN6O3S/c24-18-12-10-16(11-13-18)22-27-28-23(29(22)19-7-2-1-3-8-19)34-15-21(31)26-25-14-17-6-4-5-9-20(17)30(32)33/h1-14H,15H2,(H,26,31)/b25-14+
InChIKey
TXDNGPQLFYYUMY-AFUMVMLFSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.0266 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.03388 204.2
[M+Na]+ 559.01582 211.4
[M-H]- 535.01932 216.7
[M+NH4]+ 554.06042 210.5
[M+K]+ 574.98976 193.6
[M+H-H2O]+ 519.02386 202.8
[M+HCOO]- 581.02480 221.6
[M+CH3COO]- 595.04045 236.5
[M+Na-2H]- 557.00127 210.1
[M]+ 536.02605 223.4
[M]- 536.02715 223.4
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.