CID 41003

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

Structural Information

Molecular Formula
C17H26ClNO5
SMILES
CCN(CCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C17H26ClNO5/c1-5-19(8-6-7-18)9-10-24-17(20)13-11-14(21-2)16(23-4)15(12-13)22-3/h11-12H,5-10H2,1-4H3
InChIKey
ZJYOYOSTTLULFJ-UHFFFAOYSA-N
Compound name
2-[3-chloropropyl(ethyl)amino]ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.14996 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15724 182.9
[M+Na]+ 382.13918 189.4
[M-H]- 358.14268 187.5
[M+NH4]+ 377.18378 197.4
[M+K]+ 398.11312 187.8
[M+H-H2O]+ 342.14722 175.9
[M+HCOO]- 404.14816 202.2
[M+CH3COO]- 418.16381 220.2
[M+Na-2H]- 380.12463 183.0
[M]+ 359.14941 195.4
[M]- 359.15051 195.4
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.