CID 41005

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

Structural Information

Molecular Formula
C19H30ClNO5
SMILES
CCN(CCCC(C)Cl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C19H30ClNO5/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
LNGHMNCOIMIGBZ-UHFFFAOYSA-N
Compound name
2-[4-chloropentyl(ethyl)amino]ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.18124 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18852 192.0
[M+Na]+ 410.17046 197.4
[M-H]- 386.17396 196.3
[M+NH4]+ 405.21506 205.3
[M+K]+ 426.14440 195.9
[M+H-H2O]+ 370.17850 184.9
[M+HCOO]- 432.17944 209.6
[M+CH3COO]- 446.19509 227.0
[M+Na-2H]- 408.15591 189.9
[M]+ 387.18069 204.6
[M]- 387.18179 204.6
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.