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

literature stripe

Patent stripe

patents stripe