CID 101179

2578-58-7

Structural Information

Molecular Formula
C8H12N4O3
SMILES
C1=C(NC=N1)C[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1
InChIKey
LYCVKHSJGDMDLM-LURJTMIESA-N
Compound name
2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

6851
Patents

212.09094 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09822 146.0
[M+Na]+ 235.08016 150.5
[M-H]- 211.08366 143.8
[M+NH4]+ 230.12476 160.8
[M+K]+ 251.05410 148.8
[M+H-H2O]+ 195.08820 138.1
[M+HCOO]- 257.08914 165.5
[M+CH3COO]- 271.10479 184.7
[M+Na-2H]- 233.06561 147.6
[M]+ 212.09039 141.7
[M]- 212.09149 141.7
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