CID 3057268

Benzoic acid, 3,4,5-trimethoxy-, 1-((diethylamino)methyl)-2-(2-thienyl)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C21H29NO5S
SMILES
CCN(CC)CC(CC1=CC=CS1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C21H29NO5S/c1-6-22(7-2)14-16(13-17-9-8-10-28-17)27-21(23)15-11-18(24-3)20(26-5)19(12-15)25-4/h8-12,16H,6-7,13-14H2,1-5H3
InChIKey
ABUOCTOBRPBKPF-UHFFFAOYSA-N
Compound name
[1-(diethylamino)-3-thiophen-2-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.17664 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.18392 200.2
[M+Na]+ 430.16586 204.6
[M-H]- 406.16936 207.9
[M+NH4]+ 425.21046 213.6
[M+K]+ 446.13980 203.4
[M+H-H2O]+ 390.17390 191.8
[M+HCOO]- 452.17484 218.4
[M+CH3COO]- 466.19049 228.3
[M+Na-2H]- 428.15131 195.6
[M]+ 407.17609 211.6
[M]- 407.17719 211.6
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.