CID 9651326

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

Structural Information

Molecular Formula
C31H22BrN5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=C4C=CC=CC4=CC5=CC=CC=C53)C6=CC=C(C=C6)Br
InChI
InChI=1S/C31H22BrN5OS/c32-24-16-14-21(15-17-24)30-35-36-31(37(30)25-10-2-1-3-11-25)39-20-29(38)34-33-19-28-26-12-6-4-8-22(26)18-23-9-5-7-13-27(23)28/h1-19H,20H2,(H,34,38)/b33-19+
InChIKey
KFJRTEAJHBHTLT-HNSNBQBZSA-N
Compound name
N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.0728 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.08008 224.3
[M+Na]+ 614.06202 234.7
[M-H]- 590.06552 237.9
[M+NH4]+ 609.10662 231.4
[M+K]+ 630.03596 219.9
[M+H-H2O]+ 574.07006 219.6
[M+HCOO]- 636.07100 239.0
[M+CH3COO]- 650.08665 233.2
[M+Na-2H]- 612.04747 229.1
[M]+ 591.07225 246.3
[M]- 591.07335 246.3
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.