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

20
Patents

257.16272 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17000 154.5
[M+Na]+ 280.15194 155.4
[M-H]- 256.15544 156.9
[M+NH4]+ 275.19654 169.1
[M+K]+ 296.12588 160.2
[M+H-H2O]+ 240.15998 149.3
[M+HCOO]- 302.16092 170.2
[M+CH3COO]- 316.17657 195.6
[M+Na-2H]- 278.13739 155.5
[M]+ 257.16217 148.8
[M]- 257.16327 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