CID 504147

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

Structural Information

Molecular Formula
C21H25N3O3S3
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=O)C(C2=CC=CC=C2)SC(=S)N3CCCCC3
InChI
InChI=1S/C21H25N3O3S3/c1-2-27-17(25)13-16-14-29-20(22-16)23-19(26)18(15-9-5-3-6-10-15)30-21(28)24-11-7-4-8-12-24/h3,5-6,9-10,14,18H,2,4,7-8,11-13H2,1H3,(H,22,23,26)
InChIKey
JXTIUVDLCVGZMU-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-phenyl-2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.1058 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.11308 203.9
[M+Na]+ 486.09502 206.0
[M-H]- 462.09852 208.0
[M+NH4]+ 481.13962 211.1
[M+K]+ 502.06896 199.1
[M+H-H2O]+ 446.10306 196.3
[M+HCOO]- 508.10400 204.0
[M+CH3COO]- 522.11965 227.2
[M+Na-2H]- 484.08047 199.3
[M]+ 463.10525 203.0
[M]- 463.10635 203.0
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.