CID 130668

111119-29-0

Structural Information

Molecular Formula
C7H10ClN3O4
SMILES
COCC(CN1C=C(N=C1Cl)[N+](=O)[O-])O
InChI
InChI=1S/C7H10ClN3O4/c1-15-4-5(12)2-10-3-6(11(13)14)9-7(10)8/h3,5,12H,2,4H2,1H3
InChIKey
VXFYUTQHAIJKMR-UHFFFAOYSA-N
Compound name
1-(2-chloro-4-nitroimidazol-1-yl)-3-methoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

235.03598 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04326 146.4
[M+Na]+ 258.02520 154.4
[M-H]- 234.02870 146.4
[M+NH4]+ 253.06980 162.6
[M+K]+ 273.99914 148.2
[M+H-H2O]+ 218.03324 144.8
[M+HCOO]- 280.03418 164.1
[M+CH3COO]- 294.04983 180.2
[M+Na-2H]- 256.01065 151.5
[M]+ 235.03543 148.5
[M]- 235.03653 148.5
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