CID 129839281

2-(2-methyl-5-nitro-1h-imidazol-1-yl)acetyl chloride hydrochloride

Structural Information

Molecular Formula
C6H6ClN3O3
SMILES
CC1=NC=C(N1CC(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H6ClN3O3/c1-4-8-2-6(10(12)13)9(4)3-5(7)11/h2H,3H2,1H3
InChIKey
BRMWGAZKCYUHBH-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-nitroimidazol-1-yl)acetyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.00977 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.01705 138.4
[M+Na]+ 225.99899 147.8
[M-H]- 202.00249 139.9
[M+NH4]+ 221.04359 156.6
[M+K]+ 241.97293 141.6
[M+H-H2O]+ 186.00703 137.0
[M+HCOO]- 248.00797 157.9
[M+CH3COO]- 262.02362 176.9
[M+Na-2H]- 223.98444 144.1
[M]+ 203.00922 140.0
[M]- 203.01032 140.0
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

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