CID 175118033

Imidazolelactic acid

Structural Information

Molecular Formula
C6H9N2O3
SMILES
C1=C[N+](=CN1)CC(C(=O)O)O
InChI
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)/p+1
InChIKey
JTYMXXCJQKGGFG-UHFFFAOYSA-O
Compound name
2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

642
Patents

157.06131 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.06859 131.6
[M+Na]+ 180.05053 138.4
[M-H]- 156.05403 129.0
[M+NH4]+ 175.09513 148.9
[M+K]+ 196.02447 131.1
[M+H-H2O]+ 140.05857 128.0
[M+HCOO]- 202.05951 149.3
[M+CH3COO]- 216.07516 159.7
[M+Na-2H]- 178.03598 137.6
[M]+ 157.06076 127.3
[M]- 157.06186 127.3
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.