CID 6891839

N'-[(e)-9-anthrylmethylidene]-2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

Molecular Formula
C29H24BrN5OS
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=C3C=CC=CC3=CC4=CC=CC=C42)C5=CC=C(C=C5)Br
InChI
InChI=1S/C29H24BrN5OS/c1-19(2)17-35-28(20-11-13-23(30)14-12-20)33-34-29(35)37-18-27(36)32-31-16-26-24-9-5-3-7-21(24)15-22-8-4-6-10-25(22)26/h3-16H,1,17-18H2,2H3,(H,32,36)/b31-16+
InChIKey
WMBWULLOXYRMPQ-WCMJOSRZSA-N
Compound name
N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.0885 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.09578 220.9
[M+Na]+ 592.07772 231.2
[M-H]- 568.08122 231.9
[M+NH4]+ 587.12232 229.4
[M+K]+ 608.05166 216.1
[M+H-H2O]+ 552.08576 216.8
[M+HCOO]- 614.08670 234.4
[M+CH3COO]- 628.10235 229.9
[M+Na-2H]- 590.06317 223.8
[M]+ 569.08795 244.1
[M]- 569.08905 244.1
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.