CID 16429417

(5e)-5-(4-isobutoxy-3-methoxybenzylidene)-2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C23H23N3O3S
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=C(C=C4)OCC(C)C)OC)/SC3=N2
InChI
InChI=1S/C23H23N3O3S/c1-14(2)13-29-18-10-7-16(11-19(18)28-4)12-20-22(27)26-23(30-20)24-21(25-26)17-8-5-15(3)6-9-17/h5-12,14H,13H2,1-4H3/b20-12+
InChIKey
UJQCOGZHIOQMJW-UDWIEESQSA-N
Compound name
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-methylphenyl)-[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

421.14603 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.15331 202.9
[M+Na]+ 444.13525 214.8
[M-H]- 420.13875 212.1
[M+NH4]+ 439.17985 215.1
[M+K]+ 460.10919 208.4
[M+H-H2O]+ 404.14329 194.5
[M+HCOO]- 466.14423 219.6
[M+CH3COO]- 480.15988 213.6
[M+Na-2H]- 442.12070 198.9
[M]+ 421.14548 212.9
[M]- 421.14658 212.9
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.