CID 501249

Schembl7253378

Structural Information

Molecular Formula
C16H19NO3S
SMILES
CC1=CC(=C(C=C1)C)C(COC)S(=O)(=O)C2=CC=CC=N2
InChI
InChI=1S/C16H19NO3S/c1-12-7-8-13(2)14(10-12)15(11-20-3)21(18,19)16-6-4-5-9-17-16/h4-10,15H,11H2,1-3H3
InChIKey
TVSGUQLSAYPZOA-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

305.10855 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11583 169.2
[M+Na]+ 328.09777 177.3
[M-H]- 304.10127 175.0
[M+NH4]+ 323.14237 183.4
[M+K]+ 344.07171 173.3
[M+H-H2O]+ 288.10581 161.3
[M+HCOO]- 350.10675 185.0
[M+CH3COO]- 364.12240 202.4
[M+Na-2H]- 326.08322 171.7
[M]+ 305.10800 174.2
[M]- 305.10910 174.2
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