CID 5086469

91563-80-3

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

InChI=1S/C12H17NO2/c1-4-13(5-2)11-8-6-10(7-9-11)12(14)15-3/h6-9H,4-5H2,1-3H3

InChIKey

NRZLHHHHUNKJOP-UHFFFAOYSA-N

Compound name

methyl 4-(diethylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 207.12593 Da
Monoisotopic Mass: 3.1
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]+	208.133206	147.0
[M+Na]+	230.115148	153.5
[M-H]-	206.118654	152.0
[M+NH4]+	225.159753	166.5
[M+K]+	246.089088	153.1
[M+H-H2O]+	190.123190	140.4
[M+HCOO]-	252.124131	171.9
[M+CH3COO]-	266.139781	193.2
[M+Na-2H]-	228.100596	151.2
[M]+	207.12538142	150.4
[M]-	207.12647858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe