CID 644007

Norcocaine

Structural Information

Molecular Formula
C16H19NO4
SMILES
COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1
InChIKey
AYDBLCSLKNTEJL-RFQIPJPRSA-N
Compound name
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

189
References

455
Patents

289.1314 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.138676 166.6
[M+Na]+ 312.120618 170.9
[M-H]- 288.124124 169.1
[M+NH4]+ 307.165223 183.0
[M+K]+ 328.094558 168.0
[M+H-H2O]+ 272.128660 159.5
[M+HCOO]- 334.129601 181.2
[M+CH3COO]- 348.145251 197.7
[M+Na-2H]- 310.106066 167.1
[M]+ 289.13085142 164.5
[M]- 289.13194858 164.5
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