CID 501148

2-[1-(2,5-dimethyl-phenyl)-butylsulfanyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C17H21NOS
SMILES
CCCC(C1=C(C=CC(=C1)C)C)SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C17H21NOS/c1-4-7-16(15-12-13(2)9-10-14(15)3)20-17-8-5-6-11-18(17)19/h5-6,8-12,16H,4,7H2,1-3H3
InChIKey
TXKSUDXHGHTFDG-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)butylsulfanyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1344 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14168 166.3
[M+Na]+ 310.12362 173.3
[M-H]- 286.12712 170.5
[M+NH4]+ 305.16822 180.5
[M+K]+ 326.09756 163.2
[M+H-H2O]+ 270.13166 163.1
[M+HCOO]- 332.13260 181.5
[M+CH3COO]- 346.14825 194.0
[M+Na-2H]- 308.10907 167.9
[M]+ 287.13385 166.9
[M]- 287.13495 166.9
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

No patent data available for this compound.