CID 68748618

Schembl3697918

Structural Information

Molecular Formula

C₉H₁₄N₂

SMILES

CCCC1=C(C=CC=C1N)N

InChI

InChI=1S/C9H14N2/c1-2-4-7-8(10)5-3-6-9(7)11/h3,5-6H,2,4,10-11H2,1H3

InChIKey

HMOCUHGQOHCHJQ-UHFFFAOYSA-N

Compound name

2-propylbenzene-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 150.11569 Da
Monoisotopic Mass: 1.9
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]+	151.122966	132.4
[M+Na]+	173.104908	140.0
[M-H]-	149.108414	135.5
[M+NH4]+	168.149513	153.1
[M+K]+	189.078848	137.3
[M+H-H2O]+	133.112950	126.6
[M+HCOO]-	195.113891	157.7
[M+CH3COO]-	209.129541	182.0
[M+Na-2H]-	171.090356	137.6
[M]+	150.11514142	129.5
[M]-	150.11623858	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.