CID 90181

2-(5-ethyl-2-nitroimidazolyl)ethyl succinate

Structural Information

Molecular Formula
C11H15N3O6
SMILES
CCC1=CN=C(N1CCOC(=O)CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H15N3O6/c1-2-8-7-12-11(14(18)19)13(8)5-6-20-10(17)4-3-9(15)16/h7H,2-6H2,1H3,(H,15,16)
InChIKey
ABZLDANJLQFTLS-UHFFFAOYSA-N
Compound name
4-[2-(5-ethyl-2-nitroimidazol-1-yl)ethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0961 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10338 161.5
[M+Na]+ 308.08532 167.4
[M-H]- 284.08882 161.5
[M+NH4]+ 303.12992 174.7
[M+K]+ 324.05926 162.4
[M+H-H2O]+ 268.09336 158.6
[M+HCOO]- 330.09430 182.4
[M+CH3COO]- 344.10995 190.8
[M+Na-2H]- 306.07077 164.6
[M]+ 285.09555 163.9
[M]- 285.09665 163.9
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.