CID 501162

(1-oxy-pyridine-2-sulfinyl)-m-tolyl-acetonitrile

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
CC1=CC(=CC=C1)C(C#N)S(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H12N2O2S/c1-11-5-4-6-12(9-11)13(10-15)19(18)14-7-2-3-8-16(14)17/h2-9,13H,1H3
InChIKey
IBIXHELROSTWQB-UHFFFAOYSA-N
Compound name
2-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfinylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.06195 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06923 169.0
[M+Na]+ 295.05117 178.2
[M-H]- 271.05467 172.4
[M+NH4]+ 290.09577 181.4
[M+K]+ 311.02511 168.6
[M+H-H2O]+ 255.05921 158.9
[M+HCOO]- 317.06015 181.0
[M+CH3COO]- 331.07580 198.4
[M+Na-2H]- 293.03662 170.6
[M]+ 272.06140 162.7
[M]- 272.06250 162.7
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.