CID 53427373

Schembl11780721

Structural Information

Molecular Formula

C₂₅H₄₆N

SMILES

CCCCCCCCCCCCC1=CC=CC=C1C[N+](CC)(CC)CC

InChI

InChI=1S/C25H46N/c1-5-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25(24)23-26(6-2,7-3)8-4/h18-19,21-22H,5-17,20,23H2,1-4H3/q+1

InChIKey

NDJMQVCESDKXBK-UHFFFAOYSA-N

Compound name

(2-dodecylphenyl)methyl-triethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 360.36304 Da
Monoisotopic Mass: 9.1
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]+	361.370316	200.3
[M+Na]+	383.352258	201.8
[M-H]-	359.355764	203.0
[M+NH4]+	378.396863	213.8
[M+K]+	399.326198	191.4
[M+H-H2O]+	343.360300	194.7
[M+HCOO]-	405.361241	219.9
[M+CH3COO]-	419.376891	222.3
[M+Na-2H]-	381.337706	202.8
[M]+	360.36249142	205.4
[M]-	360.36358858	205.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe