CID 16795288

5211-03-0

Structural Information

Molecular Formula

C₉H₁₂ClNO

SMILES

CCCOC1=C(C=C(C=C1)N)Cl

InChI

InChI=1S/C9H12ClNO/c1-2-5-12-9-4-3-7(11)6-8(9)10/h3-4,6H,2,5,11H2,1H3

InChIKey

ONECGTDGZWJLPQ-UHFFFAOYSA-N

Compound name

3-chloro-4-propoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 185.06075 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]+	186.068026	137.6
[M+Na]+	208.049968	146.8
[M-H]-	184.053474	141.0
[M+NH4]+	203.094573	158.3
[M+K]+	224.023908	143.0
[M+H-H2O]+	168.058010	132.8
[M+HCOO]-	230.058951	158.2
[M+CH3COO]-	244.074601	183.6
[M+Na-2H]-	206.035416	143.1
[M]+	185.06020142	139.9
[M]-	185.06129858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe