CID 501155

2-[1-(2,5-dimethyl-phenyl)-but-3-ene-1-sulfonyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C17H19NO3S
SMILES
CC1=CC(=C(C=C1)C)C(CC=C)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C17H19NO3S/c1-4-7-16(15-12-13(2)9-10-14(15)3)22(20,21)17-8-5-6-11-18(17)19/h4-6,8-12,16H,1,7H2,2-3H3
InChIKey
QAWFMCAKOBFJOM-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)but-3-enylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.10855 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11583 172.7
[M+Na]+ 340.09777 180.3
[M-H]- 316.10127 177.2
[M+NH4]+ 335.14237 185.3
[M+K]+ 356.07171 169.9
[M+H-H2O]+ 300.10581 169.6
[M+HCOO]- 362.10675 187.2
[M+CH3COO]- 376.12240 195.4
[M+Na-2H]- 338.08322 175.8
[M]+ 317.10800 173.2
[M]- 317.10910 173.2
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

No patent data available for this compound.