CID 483984

4-methoxyphenyl 2-(2,6-dichlorobenzyl)thiazole-4-carboxylate

Structural Information

Molecular Formula
C18H13Cl2NO3S
SMILES
COC1=CC=C(C=C1)OC(=O)C2=CSC(=N2)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H13Cl2NO3S/c1-23-11-5-7-12(8-6-11)24-18(22)16-10-25-17(21-16)9-13-14(19)3-2-4-15(13)20/h2-8,10H,9H2,1H3
InChIKey
VLGUIWOFGJCJPI-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

392.99933 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00661 186.4
[M+Na]+ 415.98855 197.2
[M-H]- 391.99205 195.5
[M+NH4]+ 411.03315 200.5
[M+K]+ 431.96249 190.6
[M+H-H2O]+ 375.99659 179.4
[M+HCOO]- 437.99753 195.6
[M+CH3COO]- 452.01318 197.6
[M+Na-2H]- 413.97400 184.5
[M]+ 392.99878 195.7
[M]- 392.99988 195.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.