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

0
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 197.2
[M+Na]+ 506.06207 206.2
[M-H]- 482.06557 206.9
[M+NH4]+ 501.10667 207.3
[M+K]+ 522.03601 191.9
[M+H-H2O]+ 466.07011 193.2
[M+HCOO]- 528.07105 211.6
[M+CH3COO]- 542.08670 236.1
[M+Na-2H]- 504.04752 197.3
[M]+ 483.07230 218.6
[M]- 483.07340 218.6
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.