CID 482701

Chembl356615

Structural Information

Molecular Formula

C₁₄H₁₁NO₂S

SMILES

COC1(C=CC(=O)C=C1)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C14H11NO2S/c1-17-14(8-6-10(16)7-9-14)13-15-11-4-2-3-5-12(11)18-13/h2-9H,1H3

InChIKey

GAEQLCPXSVUPJL-UHFFFAOYSA-N

Compound name

4-(1,3-benzothiazol-2-yl)-4-methoxycyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 8
Patents: 257.05106 Da
Monoisotopic Mass: 2.5
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]+	258.05834	154.7
[M+Na]+	280.04028	166.4
[M-H]-	256.04378	162.3
[M+NH4]+	275.08488	176.1
[M+K]+	296.01422	162.0
[M+H-H2O]+	240.04832	148.2
[M+HCOO]-	302.04926	174.4
[M+CH3COO]-	316.06491	168.7
[M+Na-2H]-	278.02573	160.2
[M]+	257.05051	159.8
[M]-	257.05161	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe