CID 482700

Chembl150072

Structural Information

Molecular Formula
C15H11NO3S
SMILES
CC(=O)OC1(C=CC(=O)C=C1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C15H11NO3S/c1-10(17)19-15(8-6-11(18)7-9-15)14-16-12-4-2-3-5-13(12)20-14/h2-9H,1H3
InChIKey
ZYZLXUGUDNRCSI-UHFFFAOYSA-N
Compound name
[1-(1,3-benzothiazol-2-yl)-4-oxocyclohexa-2,5-dien-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

285.04596 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.053236 162.5
[M+Na]+ 308.035178 173.4
[M-H]- 284.038684 170.0
[M+NH4]+ 303.079783 182.4
[M+K]+ 324.009118 169.3
[M+H-H2O]+ 268.043220 155.9
[M+HCOO]- 330.044161 181.1
[M+CH3COO]- 344.059811 175.7
[M+Na-2H]- 306.020626 166.6
[M]+ 285.04541142 168.0
[M]- 285.04650858 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe