CID 3066576

110579-01-6

Structural Information

Molecular Formula
C6H6N4O2S
SMILES
CN1C=NC(=C1SCC#N)[N+](=O)[O-]
InChI
InChI=1S/C6H6N4O2S/c1-9-4-8-5(10(11)12)6(9)13-3-2-7/h4H,3H2,1H3
InChIKey
QXEAKCLPSIRBIW-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02115 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.028426 143.0
[M+Na]+ 221.010368 153.3
[M-H]- 197.013874 144.6
[M+NH4]+ 216.054973 159.3
[M+K]+ 236.984308 148.2
[M+H-H2O]+ 181.018410 133.3
[M+HCOO]- 243.019351 158.6
[M+CH3COO]- 257.035001 189.2
[M+Na-2H]- 218.995816 146.5
[M]+ 198.02060142 139.0
[M]- 198.02169858 139.0
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.