CID 2049884

155559-77-6

Structural Information

Molecular Formula

C₈H₄ClNO₂S

SMILES

C1OC2=C(O1)C=C3C(=C2)N=C(S3)Cl

InChI

InChI=1S/C8H4ClNO2S/c9-8-10-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2

InChIKey

WZRZVJFFQLMHCP-UHFFFAOYSA-N

Compound name

6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 212.96513 Da
Monoisotopic Mass: 3.2
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]+	213.97241	138.2
[M+Na]+	235.95435	152.4
[M-H]-	211.95785	145.4
[M+NH4]+	230.99895	161.0
[M+K]+	251.92829	150.8
[M+H-H2O]+	195.96239	135.4
[M+HCOO]-	257.96333	152.5
[M+CH3COO]-	271.97898	154.0
[M+Na-2H]-	233.93980	143.9
[M]+	212.96458	146.9
[M]-	212.96568	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe