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

9485
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.