CID 3052768

Pytamine

Structural Information

Molecular Formula
C20H28N2O
SMILES
CCC1=C(C(=CC=C1)CC)C(C2=CC=CC=N2)OCCN(C)C
InChI
InChI=1S/C20H28N2O/c1-5-16-10-9-11-17(6-2)19(16)20(23-15-14-22(3)4)18-12-7-8-13-21-18/h7-13,20H,5-6,14-15H2,1-4H3
InChIKey
NDOLHPQPHFXYLK-UHFFFAOYSA-N
Compound name
2-[(2,6-diethylphenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

312.22015 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.227426 179.3
[M+Na]+ 335.209368 184.0
[M-H]- 311.212874 185.2
[M+NH4]+ 330.253973 192.8
[M+K]+ 351.183308 180.9
[M+H-H2O]+ 295.217410 169.4
[M+HCOO]- 357.218351 201.0
[M+CH3COO]- 371.234001 216.0
[M+Na-2H]- 333.194816 181.1
[M]+ 312.21960142 183.0
[M]- 312.22069858 183.0
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