CID 5561

Trichlormethine

Structural Information

Molecular Formula

C₆H₁₂Cl₃N

SMILES

C(CCl)N(CCCl)CCCl

InChI

InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2

InChIKey

FDAYLTPAFBGXAB-UHFFFAOYSA-N

Compound name

2-chloro-N,N-bis(2-chloroethyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 68
References: 20659
Patents: 203.00352 Da
Monoisotopic Mass: 2.0
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]+	204.01080	141.8
[M+Na]+	225.99274	149.3
[M-H]-	201.99624	141.3
[M+NH4]+	221.03734	162.3
[M+K]+	241.96668	145.2
[M+H-H2O]+	186.00078	139.0
[M+HCOO]-	248.00172	151.8
[M+CH3COO]-	262.01737	189.8
[M+Na-2H]-	223.97819	145.8
[M]+	203.00297	145.7
[M]-	203.00407	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe