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

literature stripe

Patent stripe

patents stripe