CID 3005538

Ethyl 2-[2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]thiazol-4-yl]acetate

Structural Information

Molecular Formula
C16H23N3O2S2
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=S)NCCC2=CCCCC2
InChI
InChI=1S/C16H23N3O2S2/c1-2-21-14(20)10-13-11-23-16(18-13)19-15(22)17-9-8-12-6-4-3-5-7-12/h6,11H,2-5,7-10H2,1H3,(H2,17,18,19,22)
InChIKey
SVUMNHAJVSQFQT-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.12317 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13045 181.1
[M+Na]+ 376.11239 184.4
[M-H]- 352.11589 184.9
[M+NH4]+ 371.15699 194.4
[M+K]+ 392.08633 179.1
[M+H-H2O]+ 336.12043 173.1
[M+HCOO]- 398.12137 191.5
[M+CH3COO]- 412.13702 212.2
[M+Na-2H]- 374.09784 178.4
[M]+ 353.12262 181.7
[M]- 353.12372 181.7
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.