CID 26227

N-cyclopentylbutanephrine

Structural Information

Molecular Formula

C₁₅H₂₃NO₃

SMILES

CCC(C(C1=CC(=C(C=C1)O)O)O)NC2CCCC2

InChI

InChI=1S/C15H23NO3/c1-2-12(16-11-5-3-4-6-11)15(19)10-7-8-13(17)14(18)9-10/h7-9,11-12,15-19H,2-6H2,1H3

InChIKey

FEYMRICSONQYOT-UHFFFAOYSA-N

Compound name

4-[2-(cyclopentylamino)-1-hydroxybutyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 265.1678 Da
Monoisotopic Mass: 2.2
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]+	266.17508	163.5
[M+Na]+	288.15702	166.3
[M-H]-	264.16052	165.5
[M+NH4]+	283.20162	179.1
[M+K]+	304.13096	162.9
[M+H-H2O]+	248.16506	157.0
[M+HCOO]-	310.16600	180.4
[M+CH3COO]-	324.18165	193.5
[M+Na-2H]-	286.14247	161.9
[M]+	265.16725	158.3
[M]-	265.16835	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe