CID 9656273

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

Structural Information

Molecular Formula
C29H28BrN5O3S
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=C(C=C2)OCC3=CC=CC=C3)OC)C4=CC=C(C=C4)Br
InChI
InChI=1S/C29H28BrN5O3S/c1-20(2)17-35-28(23-10-12-24(30)13-11-23)33-34-29(35)39-19-27(36)32-31-16-22-9-14-25(26(15-22)37-3)38-18-21-7-5-4-6-8-21/h4-16H,1,17-19H2,2-3H3,(H,32,36)/b31-16+
InChIKey
KOCYTSTZWMVYBB-WCMJOSRZSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.1096 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.11688 226.3
[M+Na]+ 628.09882 233.9
[M-H]- 604.10232 238.3
[M+NH4]+ 623.14342 231.1
[M+K]+ 644.07276 219.8
[M+H-H2O]+ 588.10686 220.8
[M+HCOO]- 650.10780 240.6
[M+CH3COO]- 664.12345 256.3
[M+Na-2H]- 626.08427 225.4
[M]+ 605.10905 250.5
[M]- 605.11015 250.5
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.