CID 16429341

606959-55-1

Structural Information

Molecular Formula
C21H17N3O2S
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=CC=C4OCC=C)/SC3=N2
InChI
InChI=1S/C21H17N3O2S/c1-3-12-26-17-7-5-4-6-16(17)13-18-20(25)24-21(27-18)22-19(23-24)15-10-8-14(2)9-11-15/h3-11,13H,1,12H2,2H3/b18-13+
InChIKey
WOWCHVBEAFABOZ-QGOAFFKASA-N
Compound name
(5E)-2-(4-methylphenyl)-5-[(2-prop-2-enoxyphenyl)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

375.10416 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11144 190.7
[M+Na]+ 398.09338 203.9
[M-H]- 374.09688 199.8
[M+NH4]+ 393.13798 204.7
[M+K]+ 414.06732 196.0
[M+H-H2O]+ 358.10142 182.3
[M+HCOO]- 420.10236 209.3
[M+CH3COO]- 434.11801 202.4
[M+Na-2H]- 396.07883 188.9
[M]+ 375.10361 198.2
[M]- 375.10471 198.2
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.