CID 4029871

4-butylbenzylamine

Structural Information

Molecular Formula

C₁₁H₁₇N

SMILES

CCCCC1=CC=C(C=C1)CN

InChI

InChI=1S/C11H17N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9,12H2,1H3

InChIKey

IBVGSPOHLFKLHM-UHFFFAOYSA-N

Compound name

(4-butylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 269
Patents: 163.1361 Da
Monoisotopic Mass: 2.7
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]+	164.14338	137.2
[M+Na]+	186.12532	143.9
[M-H]-	162.12882	140.2
[M+NH4]+	181.16992	157.8
[M+K]+	202.09926	141.1
[M+H-H2O]+	146.13336	131.3
[M+HCOO]-	208.13430	161.6
[M+CH3COO]-	222.14995	182.7
[M+Na-2H]-	184.11077	143.0
[M]+	163.13555	136.5
[M]-	163.13665	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe