CID 107127

3572-69-8

Structural Information

Molecular Formula

C₇H₁₄Cl₃N

SMILES

CC(CN(CCCl)CCCl)Cl

InChI

InChI=1S/C7H14Cl3N/c1-7(10)6-11(4-2-8)5-3-9/h7H,2-6H2,1H3

InChIKey

FRUNNMHCUYUXJY-UHFFFAOYSA-N

Compound name

2-chloro-N,N-bis(2-chloroethyl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 28149
Patents: 217.01918 Da
Monoisotopic Mass: 2.5
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]+	218.02646	146.1
[M+Na]+	240.00840	153.0
[M-H]-	216.01190	145.6
[M+NH4]+	235.05300	166.0
[M+K]+	255.98234	149.0
[M+H-H2O]+	200.01644	143.3
[M+HCOO]-	262.01738	154.9
[M+CH3COO]-	276.03303	193.4
[M+Na-2H]-	237.99385	148.4
[M]+	217.01863	149.9
[M]-	217.01973	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe