CID 11367253

946407-59-6

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

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

InChI

InChI=1S/C7H6ClNO2/c8-4-1-2-5-7(6(4)9)11-3-10-5/h1-2H,3,9H2

InChIKey

YUTNKFUXNHFBGS-UHFFFAOYSA-N

Compound name

5-chloro-1,3-benzodioxol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 192
Patents: 171.00871 Da
Monoisotopic Mass: 1.7
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]+	172.015986	131.5
[M+Na]+	193.997928	142.0
[M-H]-	170.001434	137.3
[M+NH4]+	189.042533	152.8
[M+K]+	209.971868	140.5
[M+H-H2O]+	154.005970	127.5
[M+HCOO]-	216.006911	150.1
[M+CH3COO]-	230.022561	146.4
[M+Na-2H]-	191.983376	139.4
[M]+	171.00816142	133.9
[M]-	171.00925858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe