CID 6842999

Nifurtimox

Structural Information

Molecular Formula
C10H13N3O5S
SMILES
CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+
InChIKey
ARFHIAQFJWUCFH-IZZDOVSWSA-N
Compound name
(E)-N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

876
References

6085
Patents

287.0576 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06488 158.3
[M+Na]+ 310.04682 165.2
[M-H]- 286.05032 165.9
[M+NH4]+ 305.09142 174.7
[M+K]+ 326.02076 160.0
[M+H-H2O]+ 270.05486 156.3
[M+HCOO]- 332.05580 177.6
[M+CH3COO]- 346.07145 192.3
[M+Na-2H]- 308.03227 163.9
[M]+ 287.05705 158.5
[M]- 287.05815 158.5
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