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]+ 188.04883 136.3
[M+Na]+ 210.03077 145.7
[M-H]- 186.03427 138.4
[M+NH4]+ 205.07537 155.4
[M+K]+ 226.00471 139.8
[M+H-H2O]+ 170.03881 134.4
[M+HCOO]- 232.03975 155.9
[M+CH3COO]- 246.05540 175.2
[M+Na-2H]- 208.01622 140.4
[M]+ 187.04100 137.9
[M]- 187.04210 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.