CID 3162

Doxylamine

Structural Information

Molecular Formula
C17H22N2O
SMILES
CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
InChI
InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
InChIKey
HCFDWZZGGLSKEP-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

500
References

21499
Patents

270.17322 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.18050 165.4
[M+Na]+ 293.16244 170.3
[M-H]- 269.16594 171.4
[M+NH4]+ 288.20704 180.3
[M+K]+ 309.13638 167.8
[M+H-H2O]+ 253.17048 156.3
[M+HCOO]- 315.17142 187.6
[M+CH3COO]- 329.18707 204.3
[M+Na-2H]- 291.14789 172.3
[M]+ 270.17267 167.5
[M]- 270.17377 167.5
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