CID 2060740

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

Structural Information

Molecular Formula
C21H19BrN4OS
SMILES
CCN(CC)C1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C21H19BrN4OS/c1-3-25(4-2)17-11-5-14(6-12-17)13-18-20(27)26-21(28-18)23-19(24-26)15-7-9-16(22)10-8-15/h5-13H,3-4H2,1-2H3/b18-13+
InChIKey
KJEYNDKIWPBOPX-QGOAFFKASA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[[4-(diethylamino)phenyl]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

454.0463 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.05358 192.8
[M+Na]+ 477.03552 207.7
[M-H]- 453.03902 205.5
[M+NH4]+ 472.08012 208.3
[M+K]+ 493.00946 194.3
[M+H-H2O]+ 437.04356 191.3
[M+HCOO]- 499.04450 210.6
[M+CH3COO]- 513.06015 206.2
[M+Na-2H]- 475.02097 193.5
[M]+ 454.04575 218.4
[M]- 454.04685 218.4
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.