CID 37992

3,4,5-trimethoxybenzoic acid 3-(diethylamino)propyl ester hydrochloride

Structural Information

Molecular Formula
C17H27NO5
SMILES
CCN(CC)CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C17H27NO5/c1-6-18(7-2)9-8-10-23-17(19)13-11-14(20-3)16(22-5)15(12-13)21-4/h11-12H,6-10H2,1-5H3
InChIKey
ACIQXDZWBHNUQY-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.18893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.19621 177.6
[M+Na]+ 348.17815 183.2
[M-H]- 324.18165 182.2
[M+NH4]+ 343.22275 192.5
[M+K]+ 364.15209 183.6
[M+H-H2O]+ 308.18619 169.6
[M+HCOO]- 370.18713 201.2
[M+CH3COO]- 384.20278 216.7
[M+Na-2H]- 346.16360 177.9
[M]+ 325.18838 187.9
[M]- 325.18948 187.9
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

patents stripe