CID 60809

Xanomeline

Structural Information

Molecular Formula
C14H23N3OS
SMILES
CCCCCCOC1=NSN=C1C2=CCCN(C2)C
InChI
InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
InChIKey
JOLJIIDDOBNFHW-UHFFFAOYSA-N
Compound name
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

196
References

4760
Patents

281.1562 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.16348 166.1
[M+Na]+ 304.14542 173.1
[M-H]- 280.14892 168.4
[M+NH4]+ 299.19002 180.7
[M+K]+ 320.11936 169.3
[M+H-H2O]+ 264.15346 157.2
[M+HCOO]- 326.15440 179.8
[M+CH3COO]- 340.17005 198.7
[M+Na-2H]- 302.13087 164.8
[M]+ 281.15565 169.2
[M]- 281.15675 169.2
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