CID 95824

6339-54-4

Structural Information

Molecular Formula
C4H5N3O2S
SMILES
CN1C=NC(=C1S)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O2S/c1-6-2-5-3(4(6)10)7(8)9/h2,10H,1H3
InChIKey
DPGGDVPPQMXEOF-UHFFFAOYSA-N
Compound name
3-methyl-5-nitroimidazole-4-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

159.01025 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.01753 127.0
[M+Na]+ 181.99947 137.3
[M-H]- 158.00297 129.5
[M+NH4]+ 177.04407 147.2
[M+K]+ 197.97341 131.9
[M+H-H2O]+ 142.00751 125.5
[M+HCOO]- 204.00845 147.2
[M+CH3COO]- 218.02410 169.2
[M+Na-2H]- 179.98492 132.1
[M]+ 159.00970 127.9
[M]- 159.01080 127.9
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.