CID 53735928

(1-azaniumyl-2-methylpropan-2-yl)(benzyl)azanium dichloride

Structural Information

Molecular Formula

C₁₁H₁₈N₂

SMILES

CC(C)(CN)NCC1=CC=CC=C1

InChI

InChI=1S/C11H18N2/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7,13H,8-9,12H2,1-2H3

InChIKey

CREAATGKLBYRSK-UHFFFAOYSA-N

Compound name

2-N-benzyl-2-methylpropane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 178.147 Da
Monoisotopic Mass: 1.0
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	141.3
[M+Na]+	201.136218	146.6
[M-H]-	177.139724	144.1
[M+NH4]+	196.180823	160.6
[M+K]+	217.110158	144.2
[M+H-H2O]+	161.144260	135.2
[M+HCOO]-	223.145201	165.1
[M+CH3COO]-	237.160851	186.8
[M+Na-2H]-	199.121666	148.6
[M]+	178.14645142	138.9
[M]-	178.14754858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe