CID 41010

Benzoic acid, 3,4,5-trimethoxy-, 2-((6-chlorohexyl)ethylamino)ethyl ester, oxalate

Structural Information

Molecular Formula
C20H32ClNO5
SMILES
CCN(CCCCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C20H32ClNO5/c1-5-22(11-9-7-6-8-10-21)12-13-27-20(23)16-14-17(24-2)19(26-4)18(15-16)25-3/h14-15H,5-13H2,1-4H3
InChIKey
GABQRXFJQVMPID-UHFFFAOYSA-N
Compound name
2-[6-chlorohexyl(ethyl)amino]ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1969 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20418 196.8
[M+Na]+ 424.18612 202.0
[M-H]- 400.18962 200.8
[M+NH4]+ 419.23072 209.6
[M+K]+ 440.16006 199.7
[M+H-H2O]+ 384.19416 189.3
[M+HCOO]- 446.19510 215.0
[M+CH3COO]- 460.21075 229.0
[M+Na-2H]- 422.17157 195.3
[M]+ 401.19635 210.4
[M]- 401.19745 210.4
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.