CID 9579171

Acetic acid, [[4-ethyl-5-(2-furanyl)-4h-1,2,4-triazol-3-yl]thio]-, [(1e)-(2-bromo-5-hydroxyphenyl)methylene]hydrazide

Structural Information

Molecular Formula
C17H16BrN5O3S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=C(C=CC(=C2)O)Br)C3=CC=CO3
InChI
InChI=1S/C17H16BrN5O3S/c1-2-23-16(14-4-3-7-26-14)21-22-17(23)27-10-15(25)20-19-9-11-8-12(24)5-6-13(11)18/h3-9,24H,2,10H2,1H3,(H,20,25)/b19-9+
InChIKey
IJAKGJRBUGUOQT-DJKKODMXSA-N
Compound name
N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.01572 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.02300 185.5
[M+Na]+ 472.00494 198.1
[M-H]- 448.00844 196.5
[M+NH4]+ 467.04954 197.5
[M+K]+ 487.97888 186.1
[M+H-H2O]+ 432.01298 183.0
[M+HCOO]- 494.01392 203.7
[M+CH3COO]- 508.02957 224.5
[M+Na-2H]- 469.99039 187.4
[M]+ 449.01517 210.8
[M]- 449.01627 210.8
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.