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

literature stripe

Patent stripe

patents stripe