CID 5806

Dichloroisoproterenol

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂NO

SMILES

CC(C)NCC(C1=CC(=C(C=C1)Cl)Cl)O

InChI

InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3

InChIKey

VKMGSWIFEHZQRS-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-2-(propan-2-ylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 129
References: 385
Patents: 247.05307 Da
Monoisotopic Mass: 3.3
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]+	248.060346	152.3
[M+Na]+	270.042288	160.0
[M-H]-	246.045794	154.0
[M+NH4]+	265.086893	170.3
[M+K]+	286.016228	154.6
[M+H-H2O]+	230.050330	148.5
[M+HCOO]-	292.051271	164.4
[M+CH3COO]-	306.066921	194.0
[M+Na-2H]-	268.027736	154.1
[M]+	247.05252142	154.4
[M]-	247.05361858	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe