CID 461519

Chembl152621

Structural Information

Molecular Formula
C13H10FNOS2
SMILES
C1=CC=C(C=C1)CN2SC3=C([S@]2=O)C=CC(=C3)F
InChI
InChI=1S/C13H10FNOS2/c14-11-6-7-13-12(8-11)17-15(18(13)16)9-10-4-2-1-3-5-10/h1-8H,9H2/t18-/m1/s1
InChIKey
ABTLZHPMQVSERP-GOSISDBHSA-N
Compound name
(1R)-2-benzyl-5-fluoro-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

279.0188 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.02608 155.3
[M+Na]+ 302.00802 166.9
[M-H]- 278.01152 161.0
[M+NH4]+ 297.05262 174.3
[M+K]+ 317.98196 160.6
[M+H-H2O]+ 262.01606 148.7
[M+HCOO]- 324.01700 167.2
[M+CH3COO]- 338.03265 167.9
[M+Na-2H]- 299.99347 156.1
[M]+ 279.01825 157.6
[M]- 279.01935 157.6
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