CID 504129

Oprea1_249603

Structural Information

Molecular Formula
C12H17N3O3S3
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=O)CSC(=S)N(C)C
InChI
InChI=1S/C12H17N3O3S3/c1-4-18-10(17)5-8-6-20-11(13-8)14-9(16)7-21-12(19)15(2)3/h6H,4-5,7H2,1-3H3,(H,13,14,16)
InChIKey
YGKZNVJZUZIVRB-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.0432 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05048 178.5
[M+Na]+ 370.03242 183.2
[M-H]- 346.03592 180.4
[M+NH4]+ 365.07702 192.2
[M+K]+ 386.00636 178.4
[M+H-H2O]+ 330.04046 170.9
[M+HCOO]- 392.04140 184.2
[M+CH3COO]- 406.05705 213.5
[M+Na-2H]- 368.01787 174.7
[M]+ 347.04265 182.8
[M]- 347.04375 182.8
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.