CID 9660629

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

Structural Information

Molecular Formula
C27H26FN5OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC(=CC=C4)F
InChI
InChI=1S/C27H26FN5OS/c1-27(2,3)21-14-12-20(13-15-21)25-31-32-26(33(25)23-10-5-4-6-11-23)35-18-24(34)30-29-17-19-8-7-9-22(28)16-19/h4-17H,18H2,1-3H3,(H,30,34)/b29-17+
InChIKey
JDTIDMRDCGKFOD-STBIYBPSSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.1842 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.19148 219.9
[M+Na]+ 510.17342 226.8
[M-H]- 486.17692 229.0
[M+NH4]+ 505.21802 225.4
[M+K]+ 526.14736 218.3
[M+H-H2O]+ 470.18146 207.1
[M+HCOO]- 532.18240 234.8
[M+CH3COO]- 546.19805 227.0
[M+Na-2H]- 508.15887 219.4
[M]+ 487.18365 222.4
[M]- 487.18475 222.4
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.