CID 507302

Schembl7258478

Structural Information

Molecular Formula
C12H18N2OS
SMILES
CN1CCCC(C1)CSC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C12H18N2OS/c1-13-7-4-5-11(9-13)10-16-12-6-2-3-8-14(12)15/h2-3,6,8,11H,4-5,7,9-10H2,1H3
InChIKey
WJDHESRJIUHWDE-UHFFFAOYSA-N
Compound name
2-[(1-methylpiperidin-3-yl)methylsulfanyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

238.11398 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12126 152.7
[M+Na]+ 261.10320 158.3
[M-H]- 237.10670 154.8
[M+NH4]+ 256.14780 167.1
[M+K]+ 277.07714 149.4
[M+H-H2O]+ 221.11124 149.2
[M+HCOO]- 283.11218 165.1
[M+CH3COO]- 297.12783 180.9
[M+Na-2H]- 259.08865 155.8
[M]+ 238.11343 147.9
[M]- 238.11453 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe