CID 9689892

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

Structural Information

Molecular Formula
C19H18BrN5O2S
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=CC=CO2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H18BrN5O2S/c1-13(2)11-25-18(14-5-7-15(20)8-6-14)23-24-19(25)28-12-17(26)22-21-10-16-4-3-9-27-16/h3-10H,1,11-12H2,2H3,(H,22,26)/b21-10+
InChIKey
GSPCZOYKAJWAAM-UFFVCSGVSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.03647 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.04375 191.7
[M+Na]+ 482.02569 203.5
[M-H]- 458.02919 203.5
[M+NH4]+ 477.07029 203.8
[M+K]+ 497.99963 191.4
[M+H-H2O]+ 442.03373 188.9
[M+HCOO]- 504.03467 209.8
[M+CH3COO]- 518.05032 229.0
[M+Na-2H]- 480.01114 192.5
[M]+ 459.03592 216.7
[M]- 459.03702 216.7
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.