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 134.0
[M+Na]+ 221.01037 144.9
[M+NH4]+ 216.05497 138.0
[M+K]+ 236.98431 139.4
[M-H]- 197.01387 128.1
[M+Na-2H]- 218.99582 136.0
[M]+ 198.02060 133.2
[M]- 198.02170 133.2
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.