CID 56084

Carbamodithioic acid, diethyl-, 2-(2,3-dihydro-3-oxo-4h-1,4-benzoxazin-4-yl)-2-oxoethyl ester

Structural Information

Molecular Formula
C15H18N2O3S2
SMILES
CCN(CC)C(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21
InChI
InChI=1S/C15H18N2O3S2/c1-3-16(4-2)15(21)22-10-14(19)17-11-7-5-6-8-12(11)20-9-13(17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKey
GKDATFCWAXJWBM-UHFFFAOYSA-N
Compound name
[2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl] N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0759 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08318 174.5
[M+Na]+ 361.06512 179.9
[M-H]- 337.06862 178.2
[M+NH4]+ 356.10972 187.4
[M+K]+ 377.03906 176.9
[M+H-H2O]+ 321.07316 167.2
[M+HCOO]- 383.07410 181.9
[M+CH3COO]- 397.08975 212.2
[M+Na-2H]- 359.05057 174.4
[M]+ 338.07535 178.6
[M]- 338.07645 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.