CID 6446788

Propenidazole

Structural Information

Molecular Formula
C11H13N3O5
SMILES
CCOC(=O)/C(=C/C1=NC=C(N1C)[N+](=O)[O-])/C(=O)C
InChI
InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+
InChIKey
GCHKUUOPYMFGEY-VMPITWQZSA-N
Compound name
ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

677
Patents

267.0855 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09278 157.5
[M+Na]+ 290.07472 164.3
[M-H]- 266.07822 159.0
[M+NH4]+ 285.11932 172.2
[M+K]+ 306.04866 159.4
[M+H-H2O]+ 250.08276 154.9
[M+HCOO]- 312.08370 179.0
[M+CH3COO]- 326.09935 190.4
[M+Na-2H]- 288.06017 159.7
[M]+ 267.08495 159.0
[M]- 267.08605 159.0
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

patents stripe