CID 66118491

(3s)-3-amino-3-(1-methyl-1h-imidazol-5-yl)propanoic acid

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CN1C=NC=C1[C@H](CC(=O)O)N
InChI
InChI=1S/C7H11N3O2/c1-10-4-9-3-6(10)5(8)2-7(11)12/h3-5H,2,8H2,1H3,(H,11,12)/t5-/m0/s1
InChIKey
KPXZHGSVPBCQDU-YFKPBYRVSA-N
Compound name
(3S)-3-amino-3-(3-methylimidazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.08513 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09241 135.9
[M+Na]+ 192.07435 143.3
[M-H]- 168.07785 135.5
[M+NH4]+ 187.11895 154.2
[M+K]+ 208.04829 142.1
[M+H-H2O]+ 152.08239 128.9
[M+HCOO]- 214.08333 156.8
[M+CH3COO]- 228.09898 178.4
[M+Na-2H]- 190.05980 138.5
[M]+ 169.08458 134.4
[M]- 169.08568 134.4
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.