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]+ 436.132546 205.3
[M+Na]+ 458.114488 216.3
[M-H]- 434.117994 214.1
[M+NH4]+ 453.159093 216.4
[M+K]+ 474.088428 210.1
[M+H-H2O]+ 418.122530 196.5
[M+HCOO]- 480.123471 222.4
[M+CH3COO]- 494.139121 215.5
[M+Na-2H]- 456.099936 202.2
[M]+ 435.12472142 215.4
[M]- 435.12581858 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.