CID 501066

2-benzylsulfanyl-1-oxidopyridin-1-ium

Structural Information

Molecular Formula
C12H11NOS
SMILES
C1=CC=C(C=C1)CSC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C12H11NOS/c14-13-9-5-4-8-12(13)15-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
RYMZHWFUNAGVJD-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

18
Patents

217.05614 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.06342 144.3
[M+Na]+ 240.04536 152.2
[M-H]- 216.04886 148.7
[M+NH4]+ 235.08996 160.9
[M+K]+ 256.01930 142.8
[M+H-H2O]+ 200.05340 141.6
[M+HCOO]- 262.05434 162.3
[M+CH3COO]- 276.06999 176.3
[M+Na-2H]- 238.03081 150.8
[M]+ 217.05559 143.0
[M]- 217.05669 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe