CID 7020092

4216-91-5

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CN1C=C(N=C1)C[C@@H](C(=O)OC)N
InChI
InChI=1S/C8H13N3O2/c1-11-4-6(10-5-11)3-7(9)8(12)13-2/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1
InChIKey
PQEAVIKJSKOOHN-ZETCQYMHSA-N
Compound name
methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

114
Patents

183.10077 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.10805 140.1
[M+Na]+ 206.08999 147.6
[M-H]- 182.09349 140.9
[M+NH4]+ 201.13459 158.6
[M+K]+ 222.06393 147.0
[M+H-H2O]+ 166.09803 132.7
[M+HCOO]- 228.09897 162.2
[M+CH3COO]- 242.11462 183.3
[M+Na-2H]- 204.07544 142.6
[M]+ 183.10022 140.7
[M]- 183.10132 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe