CID 135630456

478256-64-3

Structural Information

Molecular Formula
C16H13BrN4O2S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C16H13BrN4O2S/c1-23-14-5-3-2-4-12(14)15-19-20-16(24)21(15)18-9-10-8-11(17)6-7-13(10)22/h2-9,22H,1H3,(H,20,24)/b18-9+
InChIKey
OSTINOXACDEQRB-GIJQJNRQSA-N
Compound name
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.99426 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.00154 177.9
[M+Na]+ 426.98348 182.5
[M+NH4]+ 422.02808 180.8
[M+K]+ 442.95742 181.7
[M-H]- 402.98698 180.2
[M+Na-2H]- 424.96893 182.4
[M]+ 403.99371 178.3
[M]- 403.99481 178.3
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.