CID 71587215

Doxpicomine hcl

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
1
Annotation Hits

5
References

437
Patents

222.13683 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.14411 152.2
[M+Na]+ 245.12605 155.7
[M-H]- 221.12955 159.0
[M+NH4]+ 240.17065 166.0
[M+K]+ 261.09999 157.5
[M+H-H2O]+ 205.13409 143.4
[M+HCOO]- 267.13503 170.7
[M+CH3COO]- 281.15068 193.1
[M+Na-2H]- 243.11150 158.2
[M]+ 222.13628 150.7
[M]- 222.13738 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