CID 12071049

39037-22-4

Structural Information

Molecular Formula
C6H10N4O2
SMILES
C1=C(NC(=N1)N)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H10N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h2,4H,1,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
InChIKey
UYEGXSNFZXWSDV-BYPYZUCNSA-N
Compound name
(2S)-2-amino-3-(2-amino-1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2208
Patents

170.08037 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.087646 135.3
[M+Na]+ 193.069588 141.8
[M-H]- 169.073094 133.2
[M+NH4]+ 188.114193 152.1
[M+K]+ 209.043528 139.6
[M+H-H2O]+ 153.077630 128.1
[M+HCOO]- 215.078571 155.4
[M+CH3COO]- 229.094221 177.8
[M+Na-2H]- 191.055036 137.3
[M]+ 170.07982142 129.8
[M]- 170.08091858 129.8
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