CID 9679432

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

Structural Information

Molecular Formula
C28H28FN5OS
SMILES
C/C(=N\NC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)C(C)(C)C)/C4=CC=C(C=C4)F
InChI
InChI=1S/C28H28FN5OS/c1-19(20-12-16-23(29)17-13-20)30-31-25(35)18-36-27-33-32-26(34(27)24-8-6-5-7-9-24)21-10-14-22(15-11-21)28(2,3)4/h5-17H,18H2,1-4H3,(H,31,35)/b30-19+
InChIKey
XOUAMTXAWVIPLP-NDZAJKAJSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-fluorophenyl)ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.19986 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.20714 223.3
[M+Na]+ 524.18908 229.4
[M-H]- 500.19258 232.4
[M+NH4]+ 519.23368 228.1
[M+K]+ 540.16302 221.4
[M+H-H2O]+ 484.19712 210.6
[M+HCOO]- 546.19806 237.0
[M+CH3COO]- 560.21371 246.3
[M+Na-2H]- 522.17453 221.6
[M]+ 501.19931 225.7
[M]- 501.20041 225.7
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.