CID 135630230

478256-19-8

Structural Information

Molecular Formula
C17H15BrN4O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C(=C3)Br)O)OC
InChI
InChI=1S/C17H15BrN4O2S/c1-10-4-3-5-12(6-10)16-20-21-17(25)22(16)19-9-11-7-13(18)15(23)14(8-11)24-2/h3-9,23H,1-2H3,(H,21,25)/b19-9+
InChIKey
DYERTNZATLEXPF-DJKKODMXSA-N
Compound name
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.00992 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01720 182.8
[M+Na]+ 440.99914 187.5
[M+NH4]+ 436.04374 185.5
[M+K]+ 456.97308 186.6
[M-H]- 417.00264 185.1
[M+Na-2H]- 438.98459 186.8
[M]+ 418.00937 183.3
[M]- 418.01047 183.3
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.