CID 461510

Chembl152445

Structural Information

Molecular Formula
C13H9F2NOS2
SMILES
C1=CC=C2C(=C1)SN(S2=O)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C13H9F2NOS2/c14-10-4-3-5-11(15)9(10)8-16-18-12-6-1-2-7-13(12)19(16)17/h1-7H,8H2
InChIKey
UDSCSUFFANGZPT-UHFFFAOYSA-N
Compound name
2-[(2,6-difluorophenyl)methyl]-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.00937 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.01665 157.3
[M+Na]+ 319.99859 169.6
[M-H]- 296.00209 161.8
[M+NH4]+ 315.04319 175.7
[M+K]+ 335.97253 162.8
[M+H-H2O]+ 280.00663 149.9
[M+HCOO]- 342.00757 168.1
[M+CH3COO]- 356.02322 169.5
[M+Na-2H]- 317.98404 156.9
[M]+ 297.00882 159.0
[M]- 297.00992 159.0
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.