CID 10756550

Chembl521465

Structural Information

Molecular Formula
C14H9N3O3S
SMILES
C1=CC=C(C(=C1)/C=N/N2C(=O)C3=CC=CC=C3S2)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O3S/c18-14-11-6-2-4-8-13(11)21-16(14)15-9-10-5-1-3-7-12(10)17(19)20/h1-9H/b15-9+
InChIKey
SGRKBOYNKVLIAM-OQLLNIDSSA-N
Compound name
2-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.03647 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.04375 163.6
[M+Na]+ 322.02569 173.3
[M-H]- 298.02919 172.5
[M+NH4]+ 317.07029 180.2
[M+K]+ 337.99963 164.2
[M+H-H2O]+ 282.03373 159.9
[M+HCOO]- 344.03467 187.4
[M+CH3COO]- 358.05032 197.6
[M+Na-2H]- 320.01114 170.8
[M]+ 299.03592 166.7
[M]- 299.03702 166.7
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.