CID 3054042

Brn 0584599

Structural Information

Molecular Formula
C17H19NO7S
SMILES
CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=S)N2CCOCC2
InChI
InChI=1S/C17H19NO7S/c1-10(19)23-14-8-13(17(26)18-4-6-22-7-5-18)9-15(24-11(2)20)16(14)25-12(3)21/h8-9H,4-7H2,1-3H3
InChIKey
QCMYPNHFLNKZNE-UHFFFAOYSA-N
Compound name
[2,3-diacetyloxy-5-(morpholine-4-carbothioyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.08823 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09551 184.3
[M+Na]+ 404.07745 188.5
[M-H]- 380.08095 189.7
[M+NH4]+ 399.12205 193.3
[M+K]+ 420.05139 188.6
[M+H-H2O]+ 364.08549 176.2
[M+HCOO]- 426.08643 194.5
[M+CH3COO]- 440.10208 214.8
[M+Na-2H]- 402.06290 181.0
[M]+ 381.08768 189.3
[M]- 381.08878 189.3
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.