CID 30941

22116-18-3

Structural Information

Molecular Formula

C₁₀H₁₂Cl₂FN

SMILES

C1=CC(=CC=C1N(CCCl)CCCl)F

InChI

InChI=1S/C10H12Cl2FN/c11-5-7-14(8-6-12)10-3-1-9(13)2-4-10/h1-4H,5-8H2

InChIKey

WHBKJPHTKQXBNJ-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-4-fluoroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 235.03308 Da
Monoisotopic Mass: 3.0
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]+	236.040356	147.1
[M+Na]+	258.022298	155.5
[M-H]-	234.025804	149.7
[M+NH4]+	253.066903	166.7
[M+K]+	273.996238	150.6
[M+H-H2O]+	218.030340	141.4
[M+HCOO]-	280.031281	162.1
[M+CH3COO]-	294.046931	194.9
[M+Na-2H]-	256.007746	151.7
[M]+	235.03253142	150.2
[M]-	235.03362858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe