CID 135822037

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

Structural Information

Molecular Formula
C18H18BrN5O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=C(C(=C3)Br)O)OC
InChI
InChI=1S/C18H18BrN5O3S/c1-3-27-13-6-4-12(5-7-13)17-21-22-18(28)24(17)23-20-10-11-8-14(19)16(25)15(9-11)26-2/h4-10,23,25H,3H2,1-2H3,(H,22,28)/b20-10+
InChIKey
OWUNQKUMSWGXJW-KEBDBYFISA-N
Compound name
4-[(2E)-2-[(3-bromo-4-hydroxy-5-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

463.03137 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.03865 194.4
[M+Na]+ 486.02059 197.3
[M+NH4]+ 481.06519 196.0
[M+K]+ 501.99453 197.0
[M-H]- 462.02409 196.4
[M+Na-2H]- 484.00604 197.5
[M]+ 463.03082 194.4
[M]- 463.03192 194.4
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.