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]+ 199.02843 143.0
[M+Na]+ 221.01037 153.3
[M-H]- 197.01387 144.6
[M+NH4]+ 216.05497 159.3
[M+K]+ 236.98431 148.2
[M+H-H2O]+ 181.01841 133.3
[M+HCOO]- 243.01935 158.6
[M+CH3COO]- 257.03500 189.2
[M+Na-2H]- 218.99582 146.5
[M]+ 198.02060 139.0
[M]- 198.02170 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.