CID 11780161

130194-96-6

Structural Information

Molecular Formula
C16H19NO2
SMILES
C[C@H](C1=CC=CC=C1)N2[C@H]3C[C@@H]([C@H]2C(=O)OC)C=C3
InChI
InChI=1S/C16H19NO2/c1-11(12-6-4-3-5-7-12)17-14-9-8-13(10-14)15(17)16(18)19-2/h3-9,11,13-15H,10H2,1-2H3/t11-,13+,14-,15+/m1/s1
InChIKey
PWUWUKQPSOGOPL-BEAPCOKYSA-N
Compound name
methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

257.14157 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.148846 162.3
[M+Na]+ 280.130788 168.9
[M-H]- 256.134294 167.3
[M+NH4]+ 275.175393 183.0
[M+K]+ 296.104728 166.1
[M+H-H2O]+ 240.138830 155.9
[M+HCOO]- 302.139771 181.6
[M+CH3COO]- 316.155421 196.7
[M+Na-2H]- 278.116236 162.1
[M]+ 257.14102142 163.7
[M]- 257.14211858 163.7
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