CID 501250

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

Structural Information

Molecular Formula
C14H14ClNO2S
SMILES
CC1=CC(=C(C=C1)C)C(S(=O)(=O)C2=CC=CC=N2)Cl
InChI
InChI=1S/C14H14ClNO2S/c1-10-6-7-11(2)12(9-10)14(15)19(17,18)13-5-3-4-8-16-13/h3-9,14H,1-2H3
InChIKey
PTKIAOZTQQPTOH-UHFFFAOYSA-N
Compound name
2-[chloro-(2,5-dimethylphenyl)methyl]sulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

295.04337 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05065 162.1
[M+Na]+ 318.03259 171.9
[M-H]- 294.03609 168.2
[M+NH4]+ 313.07719 177.7
[M+K]+ 334.00653 166.2
[M+H-H2O]+ 278.04063 155.5
[M+HCOO]- 340.04157 173.7
[M+CH3COO]- 354.05722 198.1
[M+Na-2H]- 316.01804 165.0
[M]+ 295.04282 167.1
[M]- 295.04392 167.1
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

patents stripe