CID 22419268

Dtxsid90860872

Structural Information

Molecular Formula

C₁₁H₁₈N₂

SMILES

CCC1=C(C(=C(C=C1C)N)CC)N

InChI

InChI=1S/C11H18N2/c1-4-8-7(3)6-10(12)9(5-2)11(8)13/h6H,4-5,12-13H2,1-3H3

InChIKey

OHJDDRJXKMWSFJ-UHFFFAOYSA-N

Compound name

2,4-diethyl-5-methylbenzene-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 582
Patents: 178.147 Da
Monoisotopic Mass: 2.5
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]+	179.154276	141.5
[M+Na]+	201.136218	150.2
[M-H]-	177.139724	145.1
[M+NH4]+	196.180823	161.8
[M+K]+	217.110158	147.1
[M+H-H2O]+	161.144260	135.9
[M+HCOO]-	223.145201	166.1
[M+CH3COO]-	237.160851	190.6
[M+Na-2H]-	199.121666	144.2
[M]+	178.14645142	140.2
[M]-	178.14754858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe