CID 6068734

2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-1-phenylethylidene]acetohydrazide

Structural Information

Molecular Formula
C22H22BrN5OS
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C(\C)/C2=CC=CC=C2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H22BrN5OS/c1-15(2)13-28-21(18-9-11-19(23)12-10-18)26-27-22(28)30-14-20(29)25-24-16(3)17-7-5-4-6-8-17/h4-12H,1,13-14H2,2-3H3,(H,25,29)/b24-16+
InChIKey
VTSPXRBSNJMBOZ-LFVJCYFKSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-phenylethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

483.07285 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.08013 194.6
[M+Na]+ 506.06207 196.8
[M+NH4]+ 501.10667 196.7
[M+K]+ 522.03601 196.3
[M-H]- 482.06557 197.3
[M+Na-2H]- 504.04752 199.1
[M]+ 483.07230 194.7
[M]- 483.07340 194.7
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.