CID 6115

Aniline

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N

InChI

InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

InChIKey

PAYRUJLWNCNPSJ-UHFFFAOYSA-N

Compound name

aniline

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 8386
References: 203025
Patents: 93.057846 Da
Monoisotopic Mass: 0.9
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]+	94.065122	114.2
[M+Na]+	116.047064	122.1
[M-H]-	92.050570	117.8
[M+NH4]+	111.091669	137.3
[M+K]+	132.021004	120.6
[M+H-H2O]+	76.055106	109.2
[M+HCOO]-	138.056047	140.3
[M+CH3COO]-	152.071697	166.3
[M+Na-2H]-	114.032512	123.5
[M]+	93.05729742	111.3
[M]-	93.05839458	111.3

Literature stripe

literature stripe

Patent stripe

patents stripe