CID 1309856

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

Structural Information

Molecular Formula
C19H11Cl2N3O3S
SMILES
COC(=O)C1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=C(C=C(C=C4)Cl)Cl)S2
InChI
InChI=1S/C19H11Cl2N3O3S/c1-27-18(26)11-4-2-10(3-5-11)8-15-17(25)24-19(28-15)22-16(23-24)13-7-6-12(20)9-14(13)21/h2-9H,1H3/b15-8+
InChIKey
ZWBMFZWMODAJPA-OVCLIPMQSA-N
Compound name
methyl 4-[(E)-[2-(2,4-dichlorophenyl)-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

430.9898 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.997076 198.6
[M+Na]+ 453.979018 213.2
[M-H]- 429.982524 207.5
[M+NH4]+ 449.023623 211.6
[M+K]+ 469.952958 205.5
[M+H-H2O]+ 413.987060 191.2
[M+HCOO]- 475.988001 206.9
[M+CH3COO]- 490.003651 209.6
[M+Na-2H]- 451.964466 195.1
[M]+ 430.98925142 209.5
[M]- 430.99034858 209.5
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.