CID 6865354

2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(9-ethyl-9h-carbazol-3-yl)methylidene]acetohydrazide

Structural Information

Molecular Formula
C35H34N6OS
SMILES
CCN1C2=C(C=C(C=C2)/C=N/NC(=O)CSC3=NN=C(N3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)(C)C)C6=CC=CC=C61
InChI
InChI=1S/C35H34N6OS/c1-5-40-30-14-10-9-13-28(30)29-21-24(15-20-31(29)40)22-36-37-32(42)23-43-34-39-38-33(41(34)27-11-7-6-8-12-27)25-16-18-26(19-17-25)35(2,3)4/h6-22H,5,23H2,1-4H3,(H,37,42)/b36-22+
InChIKey
RSYQNIPQQYJDOL-HPNXWYHWSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.25146 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.25874 247.5
[M+Na]+ 609.24068 256.3
[M-H]- 585.24418 259.6
[M+NH4]+ 604.28528 251.7
[M+K]+ 625.21462 246.9
[M+H-H2O]+ 569.24872 235.9
[M+HCOO]- 631.24966 262.2
[M+CH3COO]- 645.26531 253.8
[M+Na-2H]- 607.22613 247.1
[M]+ 586.25091 255.8
[M]- 586.25201 255.8
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.