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]+ 200.06659 139.0
[M+Na]+ 222.04853 147.0
[M-H]- 198.05203 139.4
[M+NH4]+ 217.09313 155.9
[M+K]+ 238.02247 141.8
[M+H-H2O]+ 182.05657 136.9
[M+HCOO]- 244.05751 161.6
[M+CH3COO]- 258.07316 175.4
[M+Na-2H]- 220.03398 144.7
[M]+ 199.05876 138.7
[M]- 199.05986 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