CID 5278726

O-[2-(dioxo[?]yl)ethyl] n-(4-chlorophenyl)carbamothioate

Structural Information

Molecular Formula
C18H17ClN2O3S
SMILES
C1C2C=CC1[C@@H]3[C@H]2C(=O)N(C3=O)CCOC(=S)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H17ClN2O3S/c19-12-3-5-13(6-4-12)20-18(25)24-8-7-21-16(22)14-10-1-2-11(9-10)15(14)17(21)23/h1-6,10-11,14-15H,7-9H2,(H,20,25)/t10?,11?,14-,15+
InChIKey
QDNGVIMUWLFPTA-JSHBZLHNSA-N
Compound name
O-[2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl] N-(4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.06485 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07213 191.8
[M+Na]+ 399.05407 201.3
[M-H]- 375.05757 198.7
[M+NH4]+ 394.09867 212.3
[M+K]+ 415.02801 195.7
[M+H-H2O]+ 359.06211 188.4
[M+HCOO]- 421.06305 202.7
[M+CH3COO]- 435.07870 202.5
[M+Na-2H]- 397.03952 187.5
[M]+ 376.06430 198.5
[M]- 376.06540 198.5
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.