CID 409331

Usaf in-5

Structural Information

Molecular Formula
C14H16NS
SMILES
C[N+]1=CC=C(C=C1)CCSC2=CC=CC=C2
InChI
InChI=1S/C14H16NS/c1-15-10-7-13(8-11-15)9-12-16-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3/q+1
InChIKey
HZLSJSKTGOHEHZ-UHFFFAOYSA-N
Compound name
1-methyl-4-(2-phenylsulfanylethyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10034 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10762 150.6
[M+Na]+ 253.08956 158.6
[M-H]- 229.09306 156.4
[M+NH4]+ 248.13416 167.7
[M+K]+ 269.06350 148.2
[M+H-H2O]+ 213.09760 145.6
[M+HCOO]- 275.09854 168.4
[M+CH3COO]- 289.11419 183.3
[M+Na-2H]- 251.07501 157.0
[M]+ 230.09979 151.4
[M]- 230.10089 151.4
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.