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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 140.7
[M+Na]+ 205.094748 148.2
[M-H]- 181.098254 140.4
[M+NH4]+ 200.139353 159.1
[M+K]+ 221.068688 146.8
[M+H-H2O]+ 165.102790 133.8
[M+HCOO]- 227.103731 160.5
[M+CH3COO]- 241.119381 180.1
[M+Na-2H]- 203.080196 142.8
[M]+ 182.10498142 141.7
[M]- 182.10607858 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

literature stripe

Patent stripe

patents stripe