CID 4380

Clorgiline

Structural Information

Molecular Formula

C₁₃H₁₅Cl₂NO

SMILES

CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C

InChI

InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

InChIKey

BTFHLQRNAMSNLC-UHFFFAOYSA-N

Compound name

3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1132
References: 4034
Patents: 271.05307 Da
Monoisotopic Mass: 4.2
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]+	272.06035	153.4
[M+Na]+	294.04229	166.7
[M+NH4]+	289.08689	158.7
[M+K]+	310.01623	155.8
[M-H]-	270.04579	148.6
[M+Na-2H]-	292.02774	157.5
[M]+	271.05252	153.8
[M]-	271.05362	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe