CID 26890

Padimate a

Structural Information

Molecular Formula

C₁₄H₂₁NO₂

SMILES

CCCCCOC(=O)C1=CC=C(C=C1)N(C)C

InChI

InChI=1S/C14H21NO2/c1-4-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2)3/h7-10H,4-6,11H2,1-3H3

InChIKey

LXTZRIBXKVRLOA-UHFFFAOYSA-N

Compound name

pentyl 4-(dimethylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 13867
Patents: 235.15723 Da
Monoisotopic Mass: 4.3
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]+	236.16451	156.5
[M+Na]+	258.14645	162.1
[M-H]-	234.14995	161.1
[M+NH4]+	253.19105	174.8
[M+K]+	274.12039	161.2
[M+H-H2O]+	218.15449	149.4
[M+HCOO]-	280.15543	180.6
[M+CH3COO]-	294.17108	199.2
[M+Na-2H]-	256.13190	159.6
[M]+	235.15668	160.6
[M]-	235.15778	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe