CID 2185850

Methyl 4-[(e)-(2-(4-butoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]benzoate

Structural Information

Molecular Formula
C23H21N3O4S
SMILES
CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)C(=O)OC)/SC3=N2
InChI
InChI=1S/C23H21N3O4S/c1-3-4-13-30-18-11-9-16(10-12-18)20-24-23-26(25-20)21(27)19(31-23)14-15-5-7-17(8-6-15)22(28)29-2/h5-12,14H,3-4,13H2,1-2H3/b19-14+
InChIKey
JGXVNCFCVBSVGV-XMHGGMMESA-N
Compound name
methyl 4-[(E)-[2-(4-butoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.12527 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13255 204.1
[M+Na]+ 458.11449 218.4
[M+NH4]+ 453.15909 209.7
[M+K]+ 474.08843 212.5
[M-H]- 434.11799 207.6
[M+Na-2H]- 456.09994 210.5
[M]+ 435.12472 207.6
[M]- 435.12582 207.6
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.