CID 9610234

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

Structural Information

Molecular Formula
C20H19BrN6OS
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=CN=CC=C2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H19BrN6OS/c1-14(2)12-27-19(16-5-7-17(21)8-6-16)25-26-20(27)29-13-18(28)24-23-11-15-4-3-9-22-10-15/h3-11H,1,12-13H2,2H3,(H,24,28)/b23-11+
InChIKey
RQISXYBTJDQJKP-FOKLQQMPSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.05243 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.05971 191.7
[M+Na]+ 493.04165 194.4
[M+NH4]+ 488.08625 193.5
[M+K]+ 509.01559 193.7
[M-H]- 469.04515 193.9
[M+Na-2H]- 491.02710 196.3
[M]+ 470.05188 191.7
[M]- 470.05298 191.7
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.