CID 3038711

41834-21-3

Structural Information

Molecular Formula
C8H8N4O4S
SMILES
CN1C(=NN=C1S(=O)C)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O4S/c1-11-7(9-10-8(11)17(2)15)5-3-4-6(16-5)12(13)14/h3-4H,1-2H3
InChIKey
SSAKYQCDONSIFS-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfinyl-5-(5-nitrofuran-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0266 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.03388 151.1
[M+Na]+ 279.01582 162.0
[M-H]- 255.01932 157.2
[M+NH4]+ 274.06042 166.3
[M+K]+ 294.98976 156.9
[M+H-H2O]+ 239.02386 148.6
[M+HCOO]- 301.02480 171.2
[M+CH3COO]- 315.04045 185.0
[M+Na-2H]- 277.00127 154.6
[M]+ 256.02605 155.7
[M]- 256.02715 155.7
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.