CID 2779882

73840-42-3

Structural Information

Molecular Formula
C12H12NS
SMILES
C[N+]1=CC=C(C=C1)SC2=CC=CC=C2
InChI
InChI=1S/C12H12NS/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10H,1H3/q+1
InChIKey
DKSDMCYHJRHUOU-UHFFFAOYSA-N
Compound name
1-methyl-4-phenylsulfanylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

202.06905 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.07633 141.5
[M+Na]+ 225.05827 150.3
[M-H]- 201.06177 147.6
[M+NH4]+ 220.10287 159.7
[M+K]+ 241.03221 140.5
[M+H-H2O]+ 185.06631 136.9
[M+HCOO]- 247.06725 160.0
[M+CH3COO]- 261.08290 177.3
[M+Na-2H]- 223.04372 148.9
[M]+ 202.06850 141.6
[M]- 202.06960 141.6
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