CID 4033

Mechlorethamine

Structural Information

Molecular Formula

C₅H₁₁Cl₂N

SMILES

CN(CCCl)CCCl

InChI

InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

InChIKey

HAWPXGHAZFHHAD-UHFFFAOYSA-N

Compound name

2-chloro-N-(2-chloroethyl)-N-methylethanamine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 5832
References: 72653
Patents: 155.02686 Da
Monoisotopic Mass: 0.9
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]+	156.03414	130.5
[M+Na]+	178.01608	138.5
[M-H]-	154.01958	131.4
[M+NH4]+	173.06068	153.2
[M+K]+	193.99002	135.9
[M+H-H2O]+	138.02412	127.4
[M+HCOO]-	200.02506	146.4
[M+CH3COO]-	214.04071	181.3
[M+Na-2H]-	176.00153	136.3
[M]+	155.02631	134.4
[M]-	155.02741	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe