CID 10662908

Chembl482661

Structural Information

Molecular Formula
C16H12N2O3S
SMILES
CC1=CC2=C(C=C1)SN(C2=O)/N=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C16H12N2O3S/c1-10-2-5-15-12(6-10)16(19)18(22-15)17-8-11-3-4-13-14(7-11)21-9-20-13/h2-8H,9H2,1H3/b17-8+
InChIKey
OTKQOBXEZXZLSQ-CAOOACKPSA-N
Compound name
2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.05685 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06413 168.3
[M+Na]+ 335.04607 181.5
[M-H]- 311.04957 180.2
[M+NH4]+ 330.09067 186.6
[M+K]+ 351.02001 179.1
[M+H-H2O]+ 295.05411 163.1
[M+HCOO]- 357.05505 189.2
[M+CH3COO]- 371.07070 182.8
[M+Na-2H]- 333.03152 172.4
[M]+ 312.05630 177.3
[M]- 312.05740 177.3
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

No patent data available for this compound.