CID 93162

4-pentylaniline

Structural Information

Molecular Formula

C₁₁H₁₇N

SMILES

CCCCCC1=CC=C(C=C1)N

InChI

InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3

InChIKey

DGFTWBUZRHAHTH-UHFFFAOYSA-N

Compound name

4-pentylaniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 940
Patents: 163.1361 Da
Monoisotopic Mass: 3.4
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]+	164.143376	137.2
[M+Na]+	186.125318	143.9
[M-H]-	162.128824	140.2
[M+NH4]+	181.169923	157.8
[M+K]+	202.099258	141.1
[M+H-H2O]+	146.133360	131.3
[M+HCOO]-	208.134301	161.6
[M+CH3COO]-	222.149951	182.7
[M+Na-2H]-	184.110766	143.0
[M]+	163.13555142	136.5
[M]-	163.13664858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe