CID 6869450

307975-58-2

Structural Information

Molecular Formula
C29H28BrN5OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C(=C/C4=CC=CC=C4)/Br
InChI
InChI=1S/C29H28BrN5OS/c1-29(2,3)23-16-14-22(15-17-23)27-33-34-28(35(27)25-12-8-5-9-13-25)37-20-26(36)32-31-19-24(30)18-21-10-6-4-7-11-21/h4-19H,20H2,1-3H3,(H,32,36)/b24-18-,31-19+
InChIKey
FXRQJRILIPDTBJ-RESBPLJYSA-N
Compound name
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.1198 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.12708 222.8
[M+Na]+ 596.10902 230.4
[M-H]- 572.11252 234.7
[M+NH4]+ 591.15362 229.1
[M+K]+ 612.08296 215.4
[M+H-H2O]+ 556.11706 218.2
[M+HCOO]- 618.11800 235.7
[M+CH3COO]- 632.13365 249.4
[M+Na-2H]- 594.09447 223.8
[M]+ 573.11925 243.5
[M]- 573.12035 243.5
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.