CID 3051887

68061-01-8

Structural Information

Molecular Formula
C14H20N2O4S
SMILES
COC1=CC(=CC(=C1OC)OC)NC(=O)N2CCSCC2
InChI
InChI=1S/C14H20N2O4S/c1-18-11-8-10(9-12(19-2)13(11)20-3)15-14(17)16-4-6-21-7-5-16/h8-9H,4-7H2,1-3H3,(H,15,17)
InChIKey
MQDXQALRIDFMTK-UHFFFAOYSA-N
Compound name
N-(3,4,5-trimethoxyphenyl)thiomorpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.11438 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12166 170.1
[M+Na]+ 335.10360 175.1
[M-H]- 311.10710 174.8
[M+NH4]+ 330.14820 183.5
[M+K]+ 351.07754 172.9
[M+H-H2O]+ 295.11164 161.7
[M+HCOO]- 357.11258 184.7
[M+CH3COO]- 371.12823 204.9
[M+Na-2H]- 333.08905 170.2
[M]+ 312.11383 172.3
[M]- 312.11493 172.3
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.