CID 16448006

3-bromo-4-methoxybenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C18H18BrN5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=C(C=C3)OC)Br
InChI
InChI=1S/C18H18BrN5O2S/c1-3-26-14-7-5-13(6-8-14)17-21-22-18(27)24(17)23-20-11-12-4-9-16(25-2)15(19)10-12/h4-11,23H,3H2,1-2H3,(H,22,27)/b20-11+
InChIKey
YRQPZKUPYHIFID-RGVLZGJSSA-N
Compound name
4-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.03647 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.04375 189.8
[M+Na]+ 470.02569 193.4
[M+NH4]+ 465.07029 192.2
[M+K]+ 485.99963 192.2
[M-H]- 446.02919 192.6
[M+Na-2H]- 468.01114 194.1
[M]+ 447.03592 190.2
[M]- 447.03702 190.2
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.