CID 135391282

2751614-93-2

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

COC(=O)CCC1=CN=C(N1)N

InChI

InChI=1S/C7H11N3O2/c1-12-6(11)3-2-5-4-9-7(8)10-5/h4H,2-3H2,1H3,(H3,8,9,10)

InChIKey

ITVIBGFCOCUEDN-UHFFFAOYSA-N

Compound name

methyl 3-(2-amino-1H-imidazol-5-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 169.08513 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	170.09241	135.7
[M+Na]+	192.07435	143.4
[M-H]-	168.07785	135.1
[M+NH4]+	187.11895	154.0
[M+K]+	208.04829	141.6
[M+H-H2O]+	152.08239	128.5
[M+HCOO]-	214.08333	157.5
[M+CH3COO]-	228.09898	176.8
[M+Na-2H]-	190.05980	139.4
[M]+	169.08458	134.7
[M]-	169.08568	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe