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]+ 271.089946 168.1
[M+Na]+ 293.071888 178.0
[M-H]- 269.075394 171.7
[M+NH4]+ 288.116493 181.2
[M+K]+ 309.045828 167.9
[M+H-H2O]+ 253.079930 158.2
[M+HCOO]- 315.080871 180.5
[M+CH3COO]- 329.096521 200.5
[M+Na-2H]- 291.057336 169.8
[M]+ 270.08212142 162.6
[M]- 270.08321858 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.