CID 91877

56471-41-1

Structural Information

Molecular Formula
C16H29NO3
SMILES
CCC(C)C1(CCCCCC1)C(=O)NCC(=O)OCC
InChI
InChI=1S/C16H29NO3/c1-4-13(3)16(10-8-6-7-9-11-16)15(19)17-12-14(18)20-5-2/h13H,4-12H2,1-3H3,(H,17,19)
InChIKey
IQLBHPALSIJIPG-UHFFFAOYSA-N
Compound name
ethyl 2-[(1-butan-2-ylcycloheptanecarbonyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.21475 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.222026 165.5
[M+Na]+ 306.203968 165.1
[M-H]- 282.207474 168.3
[M+NH4]+ 301.248573 181.2
[M+K]+ 322.177908 168.8
[M+H-H2O]+ 266.212010 159.7
[M+HCOO]- 328.212951 181.9
[M+CH3COO]- 342.228601 204.0
[M+Na-2H]- 304.189416 165.0
[M]+ 283.21420142 160.9
[M]- 283.21529858 160.9
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

No patent data available for this compound.