CID 3038636

41735-56-2

Structural Information

Molecular Formula
C8H8N4O5S
SMILES
CN1C(=NN=C1S(=O)(=O)C)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O5S/c1-11-7(9-10-8(11)18(2,15)16)5-3-4-6(17-5)12(13)14/h3-4H,1-2H3
InChIKey
BOBQQFAKASIJKC-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfonyl-5-(5-nitrofuran-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.02155 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.02883 155.2
[M+Na]+ 295.01077 166.6
[M-H]- 271.01427 161.6
[M+NH4]+ 290.05537 169.7
[M+K]+ 310.98471 161.3
[M+H-H2O]+ 255.01881 153.2
[M+HCOO]- 317.01975 175.1
[M+CH3COO]- 331.03540 185.7
[M+Na-2H]- 292.99622 161.4
[M]+ 272.02100 160.3
[M]- 272.02210 160.3
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.