CID 10220648

204255-02-7

Structural Information

Molecular Formula
C14H23NO3
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]2[C@H]1N2)C(=O)OCC
InChI
InChI=1S/C14H23NO3/c1-4-10(5-2)18-12-8-9(14(16)17-6-3)7-11-13(12)15-11/h8,10-13,15H,4-7H2,1-3H3/t11-,12-,13-/m1/s1
InChIKey
HPKPKUHYXGQYRO-JHJVBQTASA-N
Compound name
ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

253.1678 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.175076 163.2
[M+Na]+ 276.157018 170.6
[M-H]- 252.160524 165.1
[M+NH4]+ 271.201623 174.9
[M+K]+ 292.130958 166.7
[M+H-H2O]+ 236.165060 156.3
[M+HCOO]- 298.166001 179.3
[M+CH3COO]- 312.181651 198.4
[M+Na-2H]- 274.142466 164.5
[M]+ 253.16725142 167.6
[M]- 253.16834858 167.6
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