CID 3066579

Brn 5532696

Structural Information

Molecular Formula
C6H8ClN3O2S
SMILES
CN1C=NC(=C1SCCCl)[N+](=O)[O-]
InChI
InChI=1S/C6H8ClN3O2S/c1-9-4-8-5(10(11)12)6(9)13-3-2-7/h4H,2-3H2,1H3
InChIKey
GBGGSOBODNIMHK-UHFFFAOYSA-N
Compound name
5-(2-chloroethylsulfanyl)-1-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.00258 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.00986 143.3
[M+Na]+ 243.99180 152.7
[M-H]- 219.99530 145.0
[M+NH4]+ 239.03640 161.6
[M+K]+ 259.96574 145.4
[M+H-H2O]+ 203.99984 141.9
[M+HCOO]- 266.00078 158.0
[M+CH3COO]- 280.01643 179.1
[M+Na-2H]- 241.97725 146.7
[M]+ 221.00203 146.3
[M]- 221.00313 146.3
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.