CID 504146

Ethyl (2-{[[(4-morpholinylcarbonothioyl)thio](phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate

Structural Information

Molecular Formula
C20H23N3O4S3
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=O)C(C2=CC=CC=C2)SC(=S)N3CCOCC3
InChI
InChI=1S/C20H23N3O4S3/c1-2-27-16(24)12-15-13-29-19(21-15)22-18(25)17(14-6-4-3-5-7-14)30-20(28)23-8-10-26-11-9-23/h3-7,13,17H,2,8-12H2,1H3,(H,21,22,25)
InChIKey
PSWMKIZPPRICJS-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-(morpholine-4-carbothioylsulfanyl)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.08508 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.09236 203.8
[M+Na]+ 488.07430 206.3
[M-H]- 464.07780 208.8
[M+NH4]+ 483.11890 209.7
[M+K]+ 504.04824 201.0
[M+H-H2O]+ 448.08234 196.5
[M+HCOO]- 510.08328 204.0
[M+CH3COO]- 524.09893 226.8
[M+Na-2H]- 486.05975 200.2
[M]+ 465.08453 204.0
[M]- 465.08563 204.0
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.