CID 10851610

Chembl448321

Structural Information

Molecular Formula
C15H10N2O3S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=N/N3C(=O)C4=CC=CC=C4S3
InChI
InChI=1S/C15H10N2O3S/c18-15-11-3-1-2-4-14(11)21-17(15)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-8H,9H2/b16-8+
InChIKey
CTMMMXSAPJQMAI-LZYBPNLTSA-N
Compound name
2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.0412 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.04848 162.9
[M+Na]+ 321.03042 175.7
[M-H]- 297.03392 174.6
[M+NH4]+ 316.07502 181.4
[M+K]+ 337.00436 173.6
[M+H-H2O]+ 281.03846 157.6
[M+HCOO]- 343.03940 184.2
[M+CH3COO]- 357.05505 177.5
[M+Na-2H]- 319.01587 168.2
[M]+ 298.04065 171.2
[M]- 298.04175 171.2
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.