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 205.3
[M+Na]+ 458.11449 216.3
[M-H]- 434.11799 214.1
[M+NH4]+ 453.15909 216.4
[M+K]+ 474.08843 210.1
[M+H-H2O]+ 418.12253 196.5
[M+HCOO]- 480.12347 222.4
[M+CH3COO]- 494.13912 215.5
[M+Na-2H]- 456.09994 202.2
[M]+ 435.12472 215.4
[M]- 435.12582 215.4
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.