CID 21570738

Schembl1899229

Structural Information

Molecular Formula

C₁₁H₁₈N₂

SMILES

CCC(CC)C1=C(C(=CC=C1)N)N

InChI

InChI=1S/C11H18N2/c1-3-8(4-2)9-6-5-7-10(12)11(9)13/h5-8H,3-4,12-13H2,1-2H3

InChIKey

XPXUSWQGKLLSSN-UHFFFAOYSA-N

Compound name

3-pentan-3-ylbenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 444
Patents: 178.147 Da
Monoisotopic Mass: 2.8
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	142.4
[M+Na]+	201.136218	148.9
[M-H]-	177.139724	145.2
[M+NH4]+	196.180823	161.9
[M+K]+	217.110158	146.2
[M+H-H2O]+	161.144260	136.3
[M+HCOO]-	223.145201	166.0
[M+CH3COO]-	237.160851	189.0
[M+Na-2H]-	199.121666	145.2
[M]+	178.14645142	139.6
[M]-	178.14754858	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe