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

107
Patents

183.10077 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.108046 140.1
[M+Na]+ 206.089988 147.6
[M-H]- 182.093494 140.9
[M+NH4]+ 201.134593 158.6
[M+K]+ 222.063928 147.0
[M+H-H2O]+ 166.098030 132.7
[M+HCOO]- 228.098971 162.2
[M+CH3COO]- 242.114621 183.3
[M+Na-2H]- 204.075436 142.6
[M]+ 183.10022142 140.7
[M]- 183.10131858 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