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]+ 252.134276 157.1
[M+Na]+ 274.116218 161.8
[M-H]- 250.119724 158.8
[M+NH4]+ 269.160823 173.3
[M+K]+ 290.090158 159.5
[M+H-H2O]+ 234.124260 149.5
[M+HCOO]- 296.125201 173.9
[M+CH3COO]- 310.140851 190.5
[M+Na-2H]- 272.101666 158.0
[M]+ 251.12645142 151.7
[M]- 251.12754858 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