CID 501163

(2,5-dimethyl-phenyl)-(1-oxy-pyridin-2-ylsulfanyl)-acetonitrile

Structural Information

Molecular Formula
C15H14N2OS
SMILES
CC1=CC(=C(C=C1)C)C(C#N)SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H14N2OS/c1-11-6-7-12(2)13(9-11)14(10-16)19-15-5-3-4-8-17(15)18/h3-9,14H,1-2H3
InChIKey
OYDATSQEHBEUIJ-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.08267 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08995 168.1
[M+Na]+ 293.07189 178.0
[M-H]- 269.07539 171.7
[M+NH4]+ 288.11649 181.2
[M+K]+ 309.04583 167.9
[M+H-H2O]+ 253.07993 158.2
[M+HCOO]- 315.08087 180.5
[M+CH3COO]- 329.09652 200.5
[M+Na-2H]- 291.05734 169.8
[M]+ 270.08212 162.6
[M]- 270.08322 162.6
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

No patent data available for this compound.