CID 1305735

606958-19-4

Structural Information

Molecular Formula
C17H9BrN4O3S
SMILES
C1=CC=C(C(=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)[N+](=O)[O-]
InChI
InChI=1S/C17H9BrN4O3S/c18-12-7-5-10(6-8-12)15-19-17-21(20-15)16(23)14(26-17)9-11-3-1-2-4-13(11)22(24)25/h1-9H/b14-9+
InChIKey
VTXHWSDATZPUJZ-NTEUORMPSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(2-nitrophenyl)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

427.95786 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.96514 183.8
[M+Na]+ 450.94708 189.9
[M+NH4]+ 445.99168 187.4
[M+K]+ 466.92102 192.2
[M-H]- 426.95058 187.3
[M+Na-2H]- 448.93253 188.3
[M]+ 427.95731 184.8
[M]- 427.95841 184.8
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.