CID 48987

Benzoic acid, 2-(isopropylamino)butyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₄H₂₁NO₂

SMILES

CCC(COC(=O)C1=CC=CC=C1)NC(C)C

InChI

InChI=1S/C14H21NO2/c1-4-13(15-11(2)3)10-17-14(16)12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3

InChIKey

NCISLVIYBANXGH-UHFFFAOYSA-N

Compound name

2-(propan-2-ylamino)butyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 235.15723 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]+	236.164506	157.9
[M+Na]+	258.146448	161.8
[M-H]-	234.149954	160.7
[M+NH4]+	253.191053	175.1
[M+K]+	274.120388	160.5
[M+H-H2O]+	218.154490	150.9
[M+HCOO]-	280.155431	179.5
[M+CH3COO]-	294.171081	196.3
[M+Na-2H]-	256.131896	159.9
[M]+	235.15668142	159.0
[M]-	235.15777858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe