CID 2186511

606954-26-1

Structural Information

Molecular Formula
C23H14BrN3O2S
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)/C=C/3\C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)Br)S3
InChI
InChI=1S/C23H14BrN3O2S/c24-17-11-9-16(10-12-17)21-25-23-27(26-21)22(28)20(30-23)14-15-5-4-8-19(13-15)29-18-6-2-1-3-7-18/h1-14H/b20-14+
InChIKey
QYESYRHZENQPKF-XSFVSMFZSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(3-phenoxyphenyl)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

474.99902 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.00630 197.7
[M+Na]+ 497.98824 213.3
[M-H]- 473.99174 212.2
[M+NH4]+ 493.03284 211.4
[M+K]+ 513.96218 199.7
[M+H-H2O]+ 457.99628 196.6
[M+HCOO]- 519.99722 215.0
[M+CH3COO]- 534.01287 210.9
[M+Na-2H]- 495.97369 199.0
[M]+ 474.99847 222.0
[M]- 474.99957 222.0
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.