CID 135630573

478254-46-5

Structural Information

Molecular Formula
C15H9Br2ClN4OS
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)Br)Br)O)Cl
InChI
InChI=1S/C15H9Br2ClN4OS/c16-9-5-8(13(23)11(17)6-9)7-19-22-14(20-21-15(22)24)10-3-1-2-4-12(10)18/h1-7,23H,(H,21,24)/b19-7+
InChIKey
FKVIGHYUJNJWOJ-FBCYGCLPSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.85522 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.86250 161.3
[M+Na]+ 508.84444 175.5
[M-H]- 484.84794 170.4
[M+NH4]+ 503.88904 174.3
[M+K]+ 524.81838 156.4
[M+H-H2O]+ 468.85248 169.1
[M+HCOO]- 530.85342 169.4
[M+CH3COO]- 544.86907 174.2
[M+Na-2H]- 506.82989 165.0
[M]+ 485.85467 198.1
[M]- 485.85577 198.1
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.