CID 3057830

74241-27-3

Structural Information

Molecular Formula
C20H19ClN2O3S
SMILES
COC1=CC=C(C=C1)CNC2=NC(=C(S2)CC(=O)OC)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H19ClN2O3S/c1-25-16-9-3-13(4-10-16)12-22-20-23-19(14-5-7-15(21)8-6-14)17(27-20)11-18(24)26-2/h3-10H,11-12H2,1-2H3,(H,22,23)
InChIKey
VZUMOLRHMRUPEY-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0805 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.08778 193.7
[M+Na]+ 425.06972 202.3
[M-H]- 401.07322 202.9
[M+NH4]+ 420.11432 206.4
[M+K]+ 441.04366 196.0
[M+H-H2O]+ 385.07776 185.3
[M+HCOO]- 447.07870 208.1
[M+CH3COO]- 461.09435 220.4
[M+Na-2H]- 423.05517 192.1
[M]+ 402.07995 201.8
[M]- 402.08105 201.8
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.