CID 1986569

624726-01-8

Structural Information

Molecular Formula
C25H26BrN3O3S
SMILES
CCCCCCCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OC
InChI
InChI=1S/C25H26BrN3O3S/c1-3-4-5-6-7-14-32-20-13-8-17(15-21(20)31-2)16-22-24(30)29-25(33-22)27-23(28-29)18-9-11-19(26)12-10-18/h8-13,15-16H,3-7,14H2,1-2H3/b22-16+
InChIKey
PZMBWQUSAQTLQF-CJLVFECKSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.0878 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.09508 216.9
[M+Na]+ 550.07702 221.9
[M+NH4]+ 545.12162 219.5
[M+K]+ 566.05096 220.3
[M-H]- 526.08052 219.1
[M+Na-2H]- 548.06247 219.3
[M]+ 527.08725 217.6
[M]- 527.08835 217.6
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.