CID 983237

72625-07-1

Structural Information

Molecular Formula
C21H25NO6S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C21H25NO6S/c1-5-28-21(24)17-13-8-6-7-9-16(13)29-20(17)22-19(23)12-10-14(25-2)18(27-4)15(11-12)26-3/h10-11H,5-9H2,1-4H3,(H,22,23)
InChIKey
SYESHSJPKCQEJC-UHFFFAOYSA-N
Compound name
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

419.14026 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.14754 197.9
[M+Na]+ 442.12948 203.0
[M-H]- 418.13298 205.1
[M+NH4]+ 437.17408 211.1
[M+K]+ 458.10342 200.8
[M+H-H2O]+ 402.13752 190.6
[M+HCOO]- 464.13846 212.8
[M+CH3COO]- 478.15411 227.1
[M+Na-2H]- 440.11493 194.9
[M]+ 419.13971 205.7
[M]- 419.14081 205.7
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

patents stripe