CID 135507

6-sec-butyl-2-ethylaniline

Structural Information

Molecular Formula

C₁₂H₁₉N

SMILES

CCC1=C(C(=CC=C1)C(C)CC)N

InChI

InChI=1S/C12H19N/c1-4-9(3)11-8-6-7-10(5-2)12(11)13/h6-9H,4-5,13H2,1-3H3

InChIKey

ZZWRNKKMYDEAIK-UHFFFAOYSA-N

Compound name

2-butan-2-yl-6-ethylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 177.15175 Da
Monoisotopic Mass: 3.7
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]+	178.15903	142.0
[M+Na]+	200.14097	149.0
[M-H]-	176.14447	145.3
[M+NH4]+	195.18557	162.3
[M+K]+	216.11491	146.5
[M+H-H2O]+	160.14901	136.2
[M+HCOO]-	222.14995	165.0
[M+CH3COO]-	236.16560	187.7
[M+Na-2H]-	198.12642	145.2
[M]+	177.15120	141.4
[M]-	177.15230	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe