CID 135630438

497921-98-9

Structural Information

Molecular Formula
C18H17BrN4O3S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C(=C3)Br)O)OC
InChI
InChI=1S/C18H17BrN4O3S/c1-3-26-13-6-4-5-12(9-13)17-21-22-18(27)23(17)20-10-11-7-14(19)16(24)15(8-11)25-2/h4-10,24H,3H2,1-2H3,(H,22,27)/b20-10+
InChIKey
XBJQSLMAUAUCGA-KEBDBYFISA-N
Compound name
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.02048 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.02776 184.4
[M+Na]+ 471.00970 197.6
[M-H]- 447.01320 193.0
[M+NH4]+ 466.05430 195.8
[M+K]+ 486.98364 182.9
[M+H-H2O]+ 431.01774 181.9
[M+HCOO]- 493.01868 199.3
[M+CH3COO]- 507.03433 222.8
[M+Na-2H]- 468.99515 185.8
[M]+ 448.01993 207.8
[M]- 448.02103 207.8
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.