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]+ 286.103376 161.5
[M+Na]+ 308.085318 167.4
[M-H]- 284.088824 161.5
[M+NH4]+ 303.129923 174.7
[M+K]+ 324.059258 162.4
[M+H-H2O]+ 268.093360 158.6
[M+HCOO]- 330.094301 182.4
[M+CH3COO]- 344.109951 190.8
[M+Na-2H]- 306.070766 164.6
[M]+ 285.09555142 163.9
[M]- 285.09664858 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.