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

6
Annotation Hits: 1132
References: 4161
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	157.1
[M+Na]+	294.04229	168.0
[M-H]-	270.04579	159.7
[M+NH4]+	289.08689	173.5
[M+K]+	310.01623	161.4
[M+H-H2O]+	254.05033	146.4
[M+HCOO]-	316.05127	167.7
[M+CH3COO]-	330.06692	208.4
[M+Na-2H]-	292.02774	159.5
[M]+	271.05252	157.6
[M]-	271.05362	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe