CID 21010

5-chloro-1-methyl-4-nitroimidazole

Structural Information

Molecular Formula
C4H4ClN3O2
SMILES
CN1C=NC(=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3
InChIKey
OSJUNMSWBBOTQU-UHFFFAOYSA-N
Compound name
5-chloro-1-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

196
Patents

160.9992 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.006476 127.5
[M+Na]+ 183.988418 137.9
[M-H]- 159.991924 129.1
[M+NH4]+ 179.033023 147.7
[M+K]+ 199.962358 131.9
[M+H-H2O]+ 143.996460 126.4
[M+HCOO]- 205.997401 148.2
[M+CH3COO]- 220.013051 169.2
[M+Na-2H]- 181.973866 135.3
[M]+ 160.99865142 128.3
[M]- 160.99974858 128.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe