CID 1977757

769142-98-5

Structural Information

Molecular Formula
C21H18BrN3O2S
SMILES
CCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C21H18BrN3O2S/c1-2-3-12-27-17-7-5-4-6-15(17)13-18-20(26)25-21(28-18)23-19(24-25)14-8-10-16(22)11-9-14/h4-11,13H,2-3,12H2,1H3/b18-13+
InChIKey
IWSXPGFYNRSZLG-QGOAFFKASA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(2-butoxyphenyl)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

455.0303 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.03758 192.8
[M+Na]+ 478.01952 208.2
[M-H]- 454.02302 204.2
[M+NH4]+ 473.06412 207.9
[M+K]+ 493.99346 194.6
[M+H-H2O]+ 438.02756 191.9
[M+HCOO]- 500.02850 209.5
[M+CH3COO]- 514.04415 206.1
[M+Na-2H]- 476.00497 193.3
[M]+ 455.02975 219.1
[M]- 455.03085 219.1
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.