CID 10562026

Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1h-imidazole-5-carboxylate

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CCCC1=NC(=C(N1)C(C)(C)O)C(=O)OCC
InChI
InChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14)
InChIKey
KZBJJAFGNMRRHN-UHFFFAOYSA-N
Compound name
ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

212
Patents

240.1474 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.15468 157.9
[M+Na]+ 263.13662 165.1
[M-H]- 239.14012 156.3
[M+NH4]+ 258.18122 173.7
[M+K]+ 279.11056 162.7
[M+H-H2O]+ 223.14466 151.6
[M+HCOO]- 285.14560 174.8
[M+CH3COO]- 299.16125 188.7
[M+Na-2H]- 261.12207 159.4
[M]+ 240.14685 159.9
[M]- 240.14795 159.9
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