CID 13740960

113296-57-4

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
CC1=NC=C(N1CSC)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O2S/c1-5-7-3-6(9(10)11)8(5)4-12-2/h3H,4H2,1-2H3
InChIKey
ISHKNZUYTCJTNR-UHFFFAOYSA-N
Compound name
2-methyl-1-(methylsulfanylmethyl)-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.04155 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.048826 136.3
[M+Na]+ 210.030768 145.7
[M-H]- 186.034274 138.4
[M+NH4]+ 205.075373 155.4
[M+K]+ 226.004708 139.8
[M+H-H2O]+ 170.038810 134.4
[M+HCOO]- 232.039751 155.9
[M+CH3COO]- 246.055401 175.2
[M+Na-2H]- 208.016216 140.4
[M]+ 187.04100142 137.9
[M]- 187.04209858 137.9
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.