CID 7019851

88530-34-1

Structural Information

Molecular Formula
C9H13N3O3
SMILES
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)OC
InChI
InChI=1S/C9H13N3O3/c1-6(13)12-8(9(14)15-2)3-7-4-10-5-11-7/h4-5,8H,3H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKey
FWHBBEZPJALIIF-QMMMGPOBSA-N
Compound name
methyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

211.09569 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.10297 147.2
[M+Na]+ 234.08491 152.8
[M-H]- 210.08841 146.7
[M+NH4]+ 229.12951 163.6
[M+K]+ 250.05885 151.9
[M+H-H2O]+ 194.09295 139.5
[M+HCOO]- 256.09389 167.5
[M+CH3COO]- 270.10954 184.7
[M+Na-2H]- 232.07036 149.3
[M]+ 211.09514 146.9
[M]- 211.09624 146.9
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