CID 135630450

478255-24-2

Structural Information

Molecular Formula
C16H12BrClN4O2S
SMILES
COC1=C(C(=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)Br)O
InChI
InChI=1S/C16H12BrClN4O2S/c1-24-13-6-9(5-12(17)14(13)23)8-19-22-15(20-21-16(22)25)10-3-2-4-11(18)7-10/h2-8,23H,1H3,(H,21,25)/b19-8+
InChIKey
RBKQCQCTUFTYFR-UFWORHAWSA-N
Compound name
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.9553 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.96258 185.4
[M+Na]+ 460.94452 191.1
[M+NH4]+ 455.98912 188.5
[M+K]+ 476.91846 189.5
[M-H]- 436.94802 187.8
[M+Na-2H]- 458.92997 189.6
[M]+ 437.95475 186.4
[M]- 437.95585 186.4
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.