CID 2799189

Maybridge1_001427

Structural Information

Molecular Formula
C16H17NO6S
SMILES
COC1=C(C(=C(C(=C1)C(=O)OC)NC(=O)C2=CC=CS2)OC)OC
InChI
InChI=1S/C16H17NO6S/c1-20-10-8-9(16(19)23-4)12(14(22-3)13(10)21-2)17-15(18)11-6-5-7-24-11/h5-8H,1-4H3,(H,17,18)
InChIKey
YQBBOBHVELPBAN-UHFFFAOYSA-N
Compound name
methyl 3,4,5-trimethoxy-2-(thiophene-2-carbonylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

351.07767 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08495 179.1
[M+Na]+ 374.06689 186.5
[M-H]- 350.07039 186.7
[M+NH4]+ 369.11149 194.3
[M+K]+ 390.04083 185.0
[M+H-H2O]+ 334.07493 171.8
[M+HCOO]- 396.07587 198.9
[M+CH3COO]- 410.09152 212.5
[M+Na-2H]- 372.05234 177.2
[M]+ 351.07712 188.6
[M]- 351.07822 188.6
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.