CID 168010246

Aulosirazole b

Structural Information

Molecular Formula

C₁₂H₇NO₃S

SMILES

COC1=NSC2=C1C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C12H7NO3S/c1-16-12-8-9(14)6-4-2-3-5-7(6)10(15)11(8)17-13-12/h2-5H,1H3

InChIKey

CCCMMLCIAHLDEX-UHFFFAOYSA-N

Compound name

3-methoxybenzo[f][1,2]benzothiazole-4,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.01466 Da
Monoisotopic Mass: 2.6
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]+	246.02194	149.1
[M+Na]+	268.00388	161.3
[M-H]-	244.00738	154.5
[M+NH4]+	263.04848	170.4
[M+K]+	283.97782	157.4
[M+H-H2O]+	228.01192	143.8
[M+HCOO]-	290.01286	166.5
[M+CH3COO]-	304.02851	163.1
[M+Na-2H]-	265.98933	153.1
[M]+	245.01411	154.7
[M]-	245.01521	154.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.