CID 501240

2-[(2,5-dimethylphenyl)methylsulfonyl]pyridine

Structural Information

Molecular Formula
C14H15NO2S
SMILES
CC1=CC(=C(C=C1)C)CS(=O)(=O)C2=CC=CC=N2
InChI
InChI=1S/C14H15NO2S/c1-11-6-7-12(2)13(9-11)10-18(16,17)14-5-3-4-8-15-14/h3-9H,10H2,1-2H3
InChIKey
BMDHVEBVSOVZKT-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfonyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

261.08234 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08962 157.3
[M+Na]+ 284.07156 166.9
[M-H]- 260.07506 163.4
[M+NH4]+ 279.11616 173.5
[M+K]+ 300.04550 162.2
[M+H-H2O]+ 244.07960 149.9
[M+HCOO]- 306.08054 174.5
[M+CH3COO]- 320.09619 193.5
[M+Na-2H]- 282.05701 161.6
[M]+ 261.08179 160.8
[M]- 261.08289 160.8
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.