CID 6885319

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

Structural Information

Molecular Formula
C27H25ClN6O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=C(C=CC(=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C27H25ClN6O3S/c1-27(2,3)20-11-9-18(10-12-20)25-31-32-26(33(25)21-7-5-4-6-8-21)38-17-24(35)30-29-16-19-15-22(34(36)37)13-14-23(19)28/h4-16H,17H2,1-3H3,(H,30,35)/b29-16+
InChIKey
JMASLHZBJHCXRH-MUFRIFMGSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1397 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.14698 232.2
[M+Na]+ 571.12892 236.4
[M-H]- 547.13242 242.5
[M+NH4]+ 566.17352 234.6
[M+K]+ 587.10286 224.6
[M+H-H2O]+ 531.13696 224.5
[M+HCOO]- 593.13790 243.9
[M+CH3COO]- 607.15355 245.6
[M+Na-2H]- 569.11437 234.7
[M]+ 548.13915 235.6
[M]- 548.14025 235.6
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.