CID 71587215

Doxpicomine

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CN(C)[C@H](C1COCOC1)C2=CN=CC=C2
InChI
InChI=1S/C12H18N2O2/c1-14(2)12(10-4-3-5-13-6-10)11-7-15-9-16-8-11/h3-6,11-12H,7-9H2,1-2H3/t12-/m0/s1
InChIKey
SMZVRZPJXBGNFT-LBPRGKRZSA-N
Compound name
(1R)-1-(1,3-dioxan-5-yl)-N,N-dimethyl-1-pyridin-3-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

316
Patents

222.13683 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 152.2
[M+Na]+ 245.126048 155.7
[M-H]- 221.129554 159.0
[M+NH4]+ 240.170653 166.0
[M+K]+ 261.099988 157.5
[M+H-H2O]+ 205.134090 143.4
[M+HCOO]- 267.135031 170.7
[M+CH3COO]- 281.150681 193.1
[M+Na-2H]- 243.111496 158.2
[M]+ 222.13628142 150.7
[M]- 222.13737858 150.7
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