CID 1975602

609794-88-9

Structural Information

Molecular Formula
C20H16ClN3O2S
SMILES
CCCOC1=CC=CC=C1/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Cl)S2
InChI
InChI=1S/C20H16ClN3O2S/c1-2-11-26-16-6-4-3-5-14(16)12-17-19(25)24-20(27-17)22-18(23-24)13-7-9-15(21)10-8-13/h3-10,12H,2,11H2,1H3/b17-12-
InChIKey
XESWZZAECDZSRY-ATVHPVEESA-N
Compound name
(5Z)-2-(4-chlorophenyl)-5-[(2-propoxyphenyl)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

397.0652 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07248 194.2
[M+Na]+ 420.05442 208.1
[M-H]- 396.05792 203.2
[M+NH4]+ 415.09902 208.2
[M+K]+ 436.02836 199.9
[M+H-H2O]+ 380.06246 185.9
[M+HCOO]- 442.06340 208.1
[M+CH3COO]- 456.07905 205.7
[M+Na-2H]- 418.03987 192.3
[M]+ 397.06465 204.0
[M]- 397.06575 204.0
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.