CID 501123

2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]benzonitrile

Structural Information

Molecular Formula
C13H10N2O2S
SMILES
C1=CC=C(C(=C1)CS(=O)C2=CC=CC=[N+]2[O-])C#N
InChI
InChI=1S/C13H10N2O2S/c14-9-11-5-1-2-6-12(11)10-18(17)13-7-3-4-8-15(13)16/h1-8H,10H2
InChIKey
NVPYGRFHNGEHDW-UHFFFAOYSA-N
Compound name
2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

258.0463 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.05358 164.5
[M+Na]+ 281.03552 174.5
[M-H]- 257.03902 168.1
[M+NH4]+ 276.08012 177.7
[M+K]+ 297.00946 164.7
[M+H-H2O]+ 241.04356 154.6
[M+HCOO]- 303.04450 177.8
[M+CH3COO]- 317.06015 195.1
[M+Na-2H]- 279.02097 167.6
[M]+ 258.04575 158.6
[M]- 258.04685 158.6
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