CID 3061127

Cyclohexanecarboxylic acid, 1-methyl-, 5-(aminocarbonyl)-1h-imidazol-4-yl ester

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CC1(CCCCC1)C(=O)OC2=C(NC=N2)C(=O)N
InChI
InChI=1S/C12H17N3O3/c1-12(5-3-2-4-6-12)11(17)18-10-8(9(13)16)14-7-15-10/h7H,2-6H2,1H3,(H2,13,16)(H,14,15)
InChIKey
OPJGCKNOKRVMDU-UHFFFAOYSA-N
Compound name
(5-carbamoyl-1H-imidazol-4-yl) 1-methylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

251.127 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13428 157.1
[M+Na]+ 274.11622 161.8
[M-H]- 250.11972 158.8
[M+NH4]+ 269.16082 173.3
[M+K]+ 290.09016 159.5
[M+H-H2O]+ 234.12426 149.5
[M+HCOO]- 296.12520 173.9
[M+CH3COO]- 310.14085 190.5
[M+Na-2H]- 272.10167 158.0
[M]+ 251.12645 151.7
[M]- 251.12755 151.7
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

patents stripe