CID 8022490

82553-75-1

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CC1=NC=C(N1CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O4/c1-5-8-4-6(10(13)14)9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKey
UUWFHSWCMMBXDM-UHFFFAOYSA-N
Compound name
3-(2-methyl-5-nitroimidazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

199.05931 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.066586 139.0
[M+Na]+ 222.048528 147.0
[M-H]- 198.052034 139.4
[M+NH4]+ 217.093133 155.9
[M+K]+ 238.022468 141.8
[M+H-H2O]+ 182.056570 136.9
[M+HCOO]- 244.057511 161.6
[M+CH3COO]- 258.073161 175.4
[M+Na-2H]- 220.033976 144.7
[M]+ 199.05876142 138.7
[M]- 199.05985858 138.7
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

patents stripe