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 186.3
[M+Na]+ 486.02059 198.3
[M-H]- 462.02409 194.7
[M+NH4]+ 481.06519 196.7
[M+K]+ 501.99453 183.4
[M+H-H2O]+ 446.02863 183.0
[M+HCOO]- 508.02957 202.0
[M+CH3COO]- 522.04522 227.7
[M+Na-2H]- 484.00604 188.6
[M]+ 463.03082 208.9
[M]- 463.03192 208.9
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.