CID 40999

Benzoic acid, 3,4,5-trimethoxy-, 2-((4-chlorobutyl)ethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H28ClNO5
SMILES
CCN(CCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C18H28ClNO5/c1-5-20(9-7-6-8-19)10-11-25-18(21)14-12-15(22-2)17(24-4)16(13-14)23-3/h12-13H,5-11H2,1-4H3
InChIKey
QVZXAJYQPWWQDE-UHFFFAOYSA-N
Compound name
2-[4-chlorobutyl(ethyl)amino]ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1656 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17288 187.5
[M+Na]+ 396.15482 193.6
[M-H]- 372.15832 191.9
[M+NH4]+ 391.19942 201.5
[M+K]+ 412.12876 191.8
[M+H-H2O]+ 356.16286 180.4
[M+HCOO]- 418.16380 206.5
[M+CH3COO]- 432.17945 223.2
[M+Na-2H]- 394.14027 187.1
[M]+ 373.16505 200.4
[M]- 373.16615 200.4
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.