CID 3034242

Cocaine allyl bromide

Structural Information

Molecular Formula
C20H26NO4
SMILES
C[N+]1([C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC)CC=C
InChI
InChI=1S/C20H26NO4/c1-4-12-21(2)15-10-11-16(21)18(20(23)24-3)17(13-15)25-19(22)14-8-6-5-7-9-14/h4-9,15-18H,1,10-13H2,2-3H3/q+1/t15-,16+,17-,18+,21?/m0/s1
InChIKey
OBOXJIBJMUFCLY-AWWJOLKHSA-N
Compound name
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1862 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19348 183.9
[M+Na]+ 367.17542 188.8
[M-H]- 343.17892 187.9
[M+NH4]+ 362.22002 200.9
[M+K]+ 383.14936 179.5
[M+H-H2O]+ 327.18346 179.4
[M+HCOO]- 389.18440 198.2
[M+CH3COO]- 403.20005 204.5
[M+Na-2H]- 365.16087 185.6
[M]+ 344.18565 183.1
[M]- 344.18675 183.1
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.