CID 41001

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

Structural Information

Molecular Formula
C16H24ClNO5
SMILES
CCN(CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCCl
InChI
InChI=1S/C16H24ClNO5/c1-5-18(7-6-17)8-9-23-16(19)12-10-13(20-2)15(22-4)14(11-12)21-3/h10-11H,5-9H2,1-4H3
InChIKey
WUPJNKBPDBPDQX-UHFFFAOYSA-N
Compound name
2-[2-chloroethyl(ethyl)amino]ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1343 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14158 178.2
[M+Na]+ 368.12352 185.2
[M-H]- 344.12702 183.0
[M+NH4]+ 363.16812 193.3
[M+K]+ 384.09746 183.8
[M+H-H2O]+ 328.13156 171.5
[M+HCOO]- 390.13250 197.8
[M+CH3COO]- 404.14815 217.3
[M+Na-2H]- 366.10897 178.8
[M]+ 345.13375 190.3
[M]- 345.13485 190.3
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.