CID 747640

462068-54-8

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CC(C)C1=NC=CN1CCC(=O)O

InChI

InChI=1S/C9H14N2O2/c1-7(2)9-10-4-6-11(9)5-3-8(12)13/h4,6-7H,3,5H2,1-2H3,(H,12,13)

InChIKey

CCERZQAOAPQXRS-UHFFFAOYSA-N

Compound name

3-(2-propan-2-ylimidazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 182.10553 Da
Monoisotopic Mass: 0.6
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]+	183.11281	140.7
[M+Na]+	205.09475	148.2
[M-H]-	181.09825	140.4
[M+NH4]+	200.13935	159.1
[M+K]+	221.06869	146.8
[M+H-H2O]+	165.10279	133.8
[M+HCOO]-	227.10373	160.5
[M+CH3COO]-	241.11938	180.1
[M+Na-2H]-	203.08020	142.8
[M]+	182.10498	141.7
[M]-	182.10608	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe