CID 28694

Mitoclomine

Structural Information

Molecular Formula

C₁₆H₁₉Cl₂NO

SMILES

CC1=C(C2=CC=CC=C2C(=C1)N(CCCl)CCCl)OC

InChI

InChI=1S/C16H19Cl2NO/c1-12-11-15(19(9-7-17)10-8-18)13-5-3-4-6-14(13)16(12)20-2/h3-6,11H,7-10H2,1-2H3

InChIKey

CLZXREZAEIUCGG-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-4-methoxy-3-methylnaphthalen-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 67
Patents: 311.08438 Da
Monoisotopic Mass: 4.8
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]+	312.09166	170.3
[M+Na]+	334.07360	179.3
[M-H]-	310.07710	175.1
[M+NH4]+	329.11820	188.3
[M+K]+	350.04754	173.6
[M+H-H2O]+	294.08164	164.6
[M+HCOO]-	356.08258	184.4
[M+CH3COO]-	370.09823	211.4
[M+Na-2H]-	332.05905	174.0
[M]+	311.08383	177.9
[M]-	311.08493	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe