CID 5486322

S-triazole, 5-(2,2-dichloroacetamido)-3-(5-nitro-2-furyl)-

Structural Information

Molecular Formula
C8H5Cl2N5O4
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NC(=NN2)NC(=O)C(Cl)Cl
InChI
InChI=1S/C8H5Cl2N5O4/c9-5(10)7(16)12-8-11-6(13-14-8)3-1-2-4(19-3)15(17)18/h1-2,5H,(H2,11,12,13,14,16)
InChIKey
DCUSTCXDLWEAEP-UHFFFAOYSA-N
Compound name
2,2-dichloro-N-[5-(5-nitrofuran-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.97186 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.97914 160.6
[M+Na]+ 327.96108 168.2
[M-H]- 303.96458 163.1
[M+NH4]+ 323.00568 172.3
[M+K]+ 343.93502 161.4
[M+H-H2O]+ 287.96912 157.3
[M+HCOO]- 349.97006 173.8
[M+CH3COO]- 363.98571 190.7
[M+Na-2H]- 325.94653 165.2
[M]+ 304.97131 162.3
[M]- 304.97241 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.