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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.