CID 501076

1-oxido-2-[(2,3,6-trimethylphenyl)methylsulfonyl]pyridin-1-ium

Structural Information

Molecular Formula
C15H17NO3S
SMILES
CC1=C(C(=C(C=C1)C)CS(=O)(=O)C2=CC=CC=[N+]2[O-])C
InChI
InChI=1S/C15H17NO3S/c1-11-7-8-12(2)14(13(11)3)10-20(18,19)15-6-4-5-9-16(15)17/h4-9H,10H2,1-3H3
InChIKey
DYJSROMWCVMIDQ-UHFFFAOYSA-N
Compound name
1-oxido-2-[(2,3,6-trimethylphenyl)methylsulfonyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

291.09293 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10021 164.8
[M+Na]+ 314.08215 174.2
[M-H]- 290.08565 170.0
[M+NH4]+ 309.12675 179.0
[M+K]+ 330.05609 164.4
[M+H-H2O]+ 274.09019 162.2
[M+HCOO]- 336.09113 180.8
[M+CH3COO]- 350.10678 190.9
[M+Na-2H]- 312.06760 169.3
[M]+ 291.09238 166.4
[M]- 291.09348 166.4
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.