CID 6373826

(5e)-2-(4-bromophenyl)-5-[4-(methylsulfanyl)benzylidene][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C18H12BrN3OS2
SMILES
CSC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C18H12BrN3OS2/c1-24-14-8-2-11(3-9-14)10-15-17(23)22-18(25-15)20-16(21-22)12-4-6-13(19)7-5-12/h2-10H,1H3/b15-10+
InChIKey
HUFRHXDBCMWFQU-XNTDXEJSSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)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

428.9605 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.96778 174.8
[M+Na]+ 451.94972 193.3
[M-H]- 427.95322 186.8
[M+NH4]+ 446.99432 192.1
[M+K]+ 467.92366 178.9
[M+H-H2O]+ 411.95776 176.3
[M+HCOO]- 473.95870 188.2
[M+CH3COO]- 487.97435 189.7
[M+Na-2H]- 449.93517 176.2
[M]+ 428.95995 200.3
[M]- 428.96105 200.3
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.