CID 120052

28795-33-7

Structural Information

Molecular Formula
C8H13N3O2S
SMILES
CCSCCN1C(=NC=C1[N+](=O)[O-])C
InChI
InChI=1S/C8H13N3O2S/c1-3-14-5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
InChIKey
MFRJPLQSIRTHSZ-UHFFFAOYSA-N
Compound name
1-(2-ethylsulfanylethyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

215.07285 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.080126 145.5
[M+Na]+ 238.062068 154.0
[M-H]- 214.065574 147.3
[M+NH4]+ 233.106673 163.6
[M+K]+ 254.036008 147.7
[M+H-H2O]+ 198.070110 143.2
[M+HCOO]- 260.071051 164.5
[M+CH3COO]- 274.086701 181.3
[M+Na-2H]- 236.047516 148.7
[M]+ 215.07230142 147.8
[M]- 215.07339858 147.8
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

patents stripe