CID 11117

Butethamine

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₂

SMILES

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

InChI

InChI=1S/C13H20N2O2/c1-10(2)9-15-7-8-17-13(16)11-3-5-12(14)6-4-11/h3-6,10,15H,7-9,14H2,1-2H3

InChIKey

WDICTQVBXKADBP-UHFFFAOYSA-N

Compound name

2-(2-methylpropylamino)ethyl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 2354
Patents: 236.15248 Da
Monoisotopic Mass: 2.4
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]+	237.159756	156.9
[M+Na]+	259.141698	161.5
[M-H]-	235.145204	159.5
[M+NH4]+	254.186303	173.7
[M+K]+	275.115638	159.6
[M+H-H2O]+	219.149740	149.7
[M+HCOO]-	281.150681	180.1
[M+CH3COO]-	295.166331	198.0
[M+Na-2H]-	257.127146	159.1
[M]+	236.15193142	156.8
[M]-	236.15302858	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe