CID 135630180

613248-46-7

Structural Information

Molecular Formula
C14H9Br2N5OS
SMILES
C1=CC=NC(=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C14H9Br2N5OS/c15-9-5-8(12(22)10(16)6-9)7-18-21-13(19-20-14(21)23)11-3-1-2-4-17-11/h1-7,22H,(H,20,23)/b18-7+
InChIKey
PZEXTXZCSNSBGZ-CNHKJKLMSA-N
Compound name
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.88947 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.89675 152.2
[M+Na]+ 475.87869 165.4
[M-H]- 451.88219 160.3
[M+NH4]+ 470.92329 164.3
[M+K]+ 491.85263 147.4
[M+H-H2O]+ 435.88673 159.8
[M+HCOO]- 497.88767 163.5
[M+CH3COO]- 511.90332 165.2
[M+Na-2H]- 473.86414 157.5
[M]+ 452.88892 187.4
[M]- 452.89002 187.4
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.