CID 501135

2-(1-[2,5-dimethylphenyl]-ethylthio)pyridine n-oxide

Structural Information

Molecular Formula
C15H17NOS
SMILES
CC1=CC(=C(C=C1)C)C(C)SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H17NOS/c1-11-7-8-12(2)14(10-11)13(3)18-15-6-4-5-9-16(15)17/h4-10,13H,1-3H3
InChIKey
NNMVGDTXYHAECL-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)ethylsulfanyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

259.1031 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11038 157.0
[M+Na]+ 282.09232 164.9
[M-H]- 258.09582 161.6
[M+NH4]+ 277.13692 172.4
[M+K]+ 298.06626 155.3
[M+H-H2O]+ 242.10036 154.2
[M+HCOO]- 304.10130 172.9
[M+CH3COO]- 318.11695 188.0
[M+Na-2H]- 280.07777 159.7
[M]+ 259.10255 156.9
[M]- 259.10365 156.9
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