CID 481745

Chembl40326

Structural Information

Molecular Formula
C14H9FN2O2S
SMILES
CC1=NC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)F
InChI
InChI=1S/C14H9FN2O2S/c1-7-16-12-13(19)10(6-11(18)14(12)20-7)17-9-4-2-8(15)3-5-9/h2-6,17H,1H3
InChIKey
CXCRSXVWTPUISS-UHFFFAOYSA-N
Compound name
5-(4-fluoroanilino)-2-methyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

288.03687 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04415 160.4
[M+Na]+ 311.02609 172.0
[M-H]- 287.02959 166.8
[M+NH4]+ 306.07069 178.5
[M+K]+ 327.00003 166.2
[M+H-H2O]+ 271.03413 152.9
[M+HCOO]- 333.03507 178.5
[M+CH3COO]- 347.05072 173.2
[M+Na-2H]- 309.01154 161.9
[M]+ 288.03632 162.6
[M]- 288.03742 162.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.