CID 22069232

1-(6-chloro-1,3-dioxaindan-5-yl)methanamine hydrochloride

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

C1OC2=C(O1)C=C(C(=C2)CN)Cl

InChI

InChI=1S/C8H8ClNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4,10H2

InChIKey

NYLLTMJTQBUNLZ-UHFFFAOYSA-N

Compound name

(6-chloro-1,3-benzodioxol-5-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 185.02435 Da
Monoisotopic Mass: 1.2
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]+	186.03163	136.3
[M+Na]+	208.01357	146.4
[M-H]-	184.01707	142.0
[M+NH4]+	203.05817	157.1
[M+K]+	223.98751	144.7
[M+H-H2O]+	168.02161	132.2
[M+HCOO]-	230.02255	154.6
[M+CH3COO]-	244.03820	150.8
[M+Na-2H]-	205.99902	143.7
[M]+	185.02380	139.1
[M]-	185.02490	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe