CID 501147

1-oxido-2-(1-phenylbutylsulfanyl)pyridin-1-ium

Structural Information

Molecular Formula
C15H17NOS
SMILES
CCCC(C1=CC=CC=C1)SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H17NOS/c1-2-8-14(13-9-4-3-5-10-13)18-15-11-6-7-12-16(15)17/h3-7,9-12,14H,2,8H2,1H3
InChIKey
ZOHRNJKHWRNIMD-UHFFFAOYSA-N
Compound name
1-oxido-2-(1-phenylbutylsulfanyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

259.1031 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11038 157.9
[M+Na]+ 282.09232 164.0
[M-H]- 258.09582 161.7
[M+NH4]+ 277.13692 172.7
[M+K]+ 298.06626 154.4
[M+H-H2O]+ 242.10036 154.6
[M+HCOO]- 304.10130 173.8
[M+CH3COO]- 318.11695 185.9
[M+Na-2H]- 280.07777 161.7
[M]+ 259.10255 157.0
[M]- 259.10365 157.0
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