CID 135529837

Chembl482868

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
CC1=CC2=C(C=C1)SN(C2=O)/N=C/C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C16H14N2O3S/c1-10-3-6-15-12(7-10)16(20)18(22-15)17-9-11-4-5-13(19)14(8-11)21-2/h3-9,19H,1-2H3/b17-9+
InChIKey
GCKHNXTUNNTZHY-RQZCQDPDSA-N
Compound name
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.0725 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07978 169.6
[M+Na]+ 337.06172 182.0
[M-H]- 313.06522 177.9
[M+NH4]+ 332.10632 186.9
[M+K]+ 353.03566 176.6
[M+H-H2O]+ 297.06976 162.4
[M+HCOO]- 359.07070 191.0
[M+CH3COO]- 373.08635 206.4
[M+Na-2H]- 335.04717 172.5
[M]+ 314.07195 177.5
[M]- 314.07305 177.5
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.