CID 504132

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

Structural Information

Molecular Formula
C14H19N3O3S3
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=O)CSC(=S)N2CCCC2
InChI
InChI=1S/C14H19N3O3S3/c1-2-20-12(19)7-10-8-22-13(15-10)16-11(18)9-23-14(21)17-5-3-4-6-17/h8H,2-7,9H2,1H3,(H,15,16,18)
InChIKey
QGZZQDWVWCWFCW-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.05887 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.06615 185.7
[M+Na]+ 396.04809 191.1
[M-H]- 372.05159 188.6
[M+NH4]+ 391.09269 199.1
[M+K]+ 412.02203 186.1
[M+H-H2O]+ 356.05613 179.6
[M+HCOO]- 418.05707 189.3
[M+CH3COO]- 432.07272 210.5
[M+Na-2H]- 394.03354 179.7
[M]+ 373.05832 187.7
[M]- 373.05942 187.7
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.