CID 28627

17599-07-4

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

CN(C)CCCOC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C12H18N2O2/c1-14(2)8-3-9-16-12(15)10-4-6-11(13)7-5-10/h4-7H,3,8-9,13H2,1-2H3

InChIKey

MKDOQVBEXJOVPK-UHFFFAOYSA-N

Compound name

3-(dimethylamino)propyl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 222.13683 Da
Monoisotopic Mass: 1.9
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]+	223.144106	152.0
[M+Na]+	245.126048	157.4
[M-H]-	221.129554	156.3
[M+NH4]+	240.170653	170.1
[M+K]+	261.099988	156.7
[M+H-H2O]+	205.134090	144.7
[M+HCOO]-	267.135031	177.1
[M+CH3COO]-	281.150681	197.5
[M+Na-2H]-	243.111496	155.3
[M]+	222.13628142	153.5
[M]-	222.13737858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe