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 173.3
[M+Na]+ 426.98348 187.1
[M-H]- 402.98698 182.0
[M+NH4]+ 422.02808 186.4
[M+K]+ 442.95742 172.2
[M+H-H2O]+ 386.99152 171.4
[M+HCOO]- 448.99246 188.9
[M+CH3COO]- 463.00811 186.2
[M+Na-2H]- 424.96893 176.1
[M]+ 403.99371 194.6
[M]- 403.99481 194.6
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.