CID 6887743

307975-57-1

Structural Information

Molecular Formula
C29H28N6O3S
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[N+](=O)[O-]
InChI
InChI=1S/C29H28N6O3S/c1-29(2,3)23-17-15-22(16-18-23)27-32-33-28(34(27)24-12-5-4-6-13-24)39-20-26(36)31-30-19-9-11-21-10-7-8-14-25(21)35(37)38/h4-19H,20H2,1-3H3,(H,31,36)/b11-9+,30-19+
InChIKey
SAVZZFAGUHSMIX-OZYKOFIASA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.19434 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20162 231.8
[M+Na]+ 563.18356 234.4
[M-H]- 539.18706 241.8
[M+NH4]+ 558.22816 233.4
[M+K]+ 579.15750 222.4
[M+H-H2O]+ 523.19160 223.3
[M+HCOO]- 585.19254 247.7
[M+CH3COO]- 599.20819 245.5
[M+Na-2H]- 561.16901 234.8
[M]+ 540.19379 232.3
[M]- 540.19489 232.3
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.