CID 736918

27687-14-5

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)(C)OC(=O)NCC1CCC(CC1)C(=O)O
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
AZEKNJGFCSHZID-UHFFFAOYSA-N
Compound name
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1061
Patents

257.16272 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.169996 160.8
[M+Na]+ 280.151938 163.5
[M-H]- 256.155444 161.8
[M+NH4]+ 275.196543 176.5
[M+K]+ 296.125878 162.9
[M+H-H2O]+ 240.159980 155.1
[M+HCOO]- 302.160921 176.9
[M+CH3COO]- 316.176571 194.7
[M+Na-2H]- 278.137386 161.7
[M]+ 257.16217142 158.0
[M]- 257.16326858 158.0
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