CID 138040368

2243505-85-1

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)(C)OC(=O)NC1CCCC(CC1)C(=O)O
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-8-10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
NSKDBCZQSCYLAP-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

257.16272 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.169996 154.5
[M+Na]+ 280.151938 155.4
[M-H]- 256.155444 156.9
[M+NH4]+ 275.196543 169.1
[M+K]+ 296.125878 160.2
[M+H-H2O]+ 240.159980 149.3
[M+HCOO]- 302.160921 170.2
[M+CH3COO]- 316.176571 195.6
[M+Na-2H]- 278.137386 155.5
[M]+ 257.16217142 148.8
[M]- 257.16326858 148.8
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