CID 100483

Sr 2512

Structural Information

Molecular Formula
C6H9N3O3S
SMILES
CS(=O)CCN1C=CN=C1[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O3S/c1-13(12)5-4-8-3-2-7-6(8)9(10)11/h2-3H,4-5H2,1H3
InChIKey
QLUPQWGVSUSFPS-UHFFFAOYSA-N
Compound name
1-(2-methylsulfinylethyl)-2-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.03647 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.043746 139.6
[M+Na]+ 226.025688 147.8
[M-H]- 202.029194 141.4
[M+NH4]+ 221.070293 157.5
[M+K]+ 241.999628 142.3
[M+H-H2O]+ 186.033730 137.4
[M+HCOO]- 248.034671 158.5
[M+CH3COO]- 262.050321 175.9
[M+Na-2H]- 224.011136 143.5
[M]+ 203.03592142 140.8
[M]- 203.03701858 140.8
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

No patent data available for this compound.