CID 1985968

624726-00-7

Structural Information

Molecular Formula
C23H22BrN3O2S
SMILES
CCCCCCOC1=CC=CC=C1/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C23H22BrN3O2S/c1-2-3-4-7-14-29-19-9-6-5-8-17(19)15-20-22(28)27-23(30-20)25-21(26-27)16-10-12-18(24)13-11-16/h5-6,8-13,15H,2-4,7,14H2,1H3/b20-15-
InChIKey
WAAHFJURIJDTDD-HKWRFOASSA-N
Compound name
(5Z)-2-(4-bromophenyl)-5-[(2-hexoxyphenyl)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

483.0616 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.06888 201.2
[M+Na]+ 506.05082 215.7
[M-H]- 482.05432 212.2
[M+NH4]+ 501.09542 215.2
[M+K]+ 522.02476 201.7
[M+H-H2O]+ 466.05886 199.9
[M+HCOO]- 528.05980 217.2
[M+CH3COO]- 542.07545 213.6
[M+Na-2H]- 504.03627 200.7
[M]+ 483.06105 228.0
[M]- 483.06215 228.0
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.