CID 41008

Benzoic acid, 3,4,5-trimethoxy-, 2-((5-bromopentyl)ethylamino)ethyl ester, oxalate

Structural Information

Molecular Formula
C19H30BrNO5
SMILES
CCN(CCCC(C)Br)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C19H30BrNO5/c1-6-21(9-7-8-14(2)20)10-11-26-19(22)15-12-16(23-3)18(25-5)17(13-15)24-4/h12-14H,6-11H2,1-5H3
InChIKey
OTWGXXWVXFLROC-UHFFFAOYSA-N
Compound name
2-[4-bromopentyl(ethyl)amino]ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.13074 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.13802 195.4
[M+Na]+ 454.11996 202.6
[M-H]- 430.12346 201.6
[M+NH4]+ 449.16456 209.5
[M+K]+ 470.09390 193.5
[M+H-H2O]+ 414.12800 192.1
[M+HCOO]- 476.12894 214.5
[M+CH3COO]- 490.14459 230.4
[M+Na-2H]- 452.10541 194.5
[M]+ 431.13019 223.1
[M]- 431.13129 223.1
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.