CID 111309

93923-84-3

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CCOC(=O)[C@H](CC1=CN=CN1)N
InChI
InChI=1S/C8H13N3O2/c1-2-13-8(12)7(9)3-6-4-10-5-11-6/h4-5,7H,2-3,9H2,1H3,(H,10,11)/t7-/m0/s1
InChIKey
ACHWEOLUTJAHLV-ZETCQYMHSA-N
Compound name
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

207
Patents

183.10077 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.10805 140.8
[M+Na]+ 206.08999 146.9
[M-H]- 182.09349 139.8
[M+NH4]+ 201.13459 158.2
[M+K]+ 222.06393 145.4
[M+H-H2O]+ 166.09803 133.2
[M+HCOO]- 228.09897 161.4
[M+CH3COO]- 242.11462 179.6
[M+Na-2H]- 204.07544 143.5
[M]+ 183.10022 139.2
[M]- 183.10132 139.2
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