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 157.6
[M+Na]+ 274.11622 164.9
[M+NH4]+ 269.16082 164.2
[M+K]+ 290.09016 161.7
[M-H]- 250.11972 157.5
[M+Na-2H]- 272.10167 162.0
[M]+ 251.12645 158.1
[M]- 251.12755 158.1
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