CID 5927732

2-(4-br-ph)-5-(4-methylbenzylidene)(1,3)thiazolo(3,2-b)(1,2,4)triazol-6(5h)-one

Structural Information

Molecular Formula
C18H12BrN3OS
SMILES
CC1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C18H12BrN3OS/c1-11-2-4-12(5-3-11)10-15-17(23)22-18(24-15)20-16(21-22)13-6-8-14(19)9-7-13/h2-10H,1H3/b15-10-
InChIKey
BPDQXSFHRSGMJR-GDNBJRDFSA-N
Compound name
(5Z)-2-(4-bromophenyl)-5-[(4-methylphenyl)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

396.98846 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.99574 178.6
[M+Na]+ 419.97768 185.6
[M+NH4]+ 415.02228 183.3
[M+K]+ 435.95162 184.6
[M-H]- 395.98118 181.9
[M+Na-2H]- 417.96313 183.9
[M]+ 396.98791 179.9
[M]- 396.98901 179.9
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.