CID 5928786

Methyl 4-{(e)-[({[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}benzoate

Structural Information

Molecular Formula
C25H20BrN5O3S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H20BrN5O3S/c1-34-24(33)19-9-7-17(8-10-19)15-27-28-22(32)16-35-25-30-29-23(18-11-13-20(26)14-12-18)31(25)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,28,32)/b27-15+
InChIKey
ONGQBDWNRSXDDD-JFLMPSFJSA-N
Compound name
methyl 4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.047 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.05428 209.9
[M+Na]+ 572.03622 218.8
[M-H]- 548.03972 222.5
[M+NH4]+ 567.08082 216.9
[M+K]+ 588.01016 205.4
[M+H-H2O]+ 532.04426 205.2
[M+HCOO]- 594.04520 225.7
[M+CH3COO]- 608.06085 219.6
[M+Na-2H]- 570.02167 211.6
[M]+ 549.04645 232.7
[M]- 549.04755 232.7
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.