CID 3002204

2-(2-dioxaziridin-3-yl-6-fluoro-benzylsulfanyl)-thioisonicotinamide

Structural Information

Molecular Formula
C13H10FN3O2S2
SMILES
C1=CC(=C(C(=C1)F)CSC2=NC=CC(=C2)C(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C13H10FN3O2S2/c14-10-2-1-3-11(17(18)19)9(10)7-21-12-6-8(13(15)20)4-5-16-12/h1-6H,7H2,(H2,15,20)
InChIKey
LRQZZBWLROJHED-UHFFFAOYSA-N
Compound name
2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.01984 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02712 162.8
[M+Na]+ 346.00906 169.4
[M-H]- 322.01256 165.9
[M+NH4]+ 341.05366 174.5
[M+K]+ 361.98300 157.8
[M+H-H2O]+ 306.01710 158.0
[M+HCOO]- 368.01804 174.5
[M+CH3COO]- 382.03369 201.2
[M+Na-2H]- 343.99451 164.6
[M]+ 323.01929 159.7
[M]- 323.02039 159.7
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.