CID 21111

Sch 1300

Structural Information

Molecular Formula

C₁₄H₂₀ClNO₃

SMILES

CCN(CC)CCOC1=C(C=C(C=C1)Cl)C(=O)OC

InChI

InChI=1S/C14H20ClNO3/c1-4-16(5-2)8-9-19-13-7-6-11(15)10-12(13)14(17)18-3/h6-7,10H,4-5,8-9H2,1-3H3

InChIKey

NEJQTHUQLBEWPQ-UHFFFAOYSA-N

Compound name

methyl 5-chloro-2-[2-(diethylamino)ethoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 285.11316 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	286.120436	164.7
[M+Na]+	308.102378	171.9
[M-H]-	284.105884	169.5
[M+NH4]+	303.146983	182.2
[M+K]+	324.076318	169.7
[M+H-H2O]+	268.110420	158.6
[M+HCOO]-	330.111361	184.6
[M+CH3COO]-	344.127011	206.1
[M+Na-2H]-	306.087826	166.8
[M]+	285.11261142	172.8
[M]-	285.11370858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe