CID 501077

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

Structural Information

Molecular Formula
C15H17NO2S
SMILES
CC1=C(C(=C(C=C1)C)CS(=O)C2=CC=CC=[N+]2[O-])C
InChI
InChI=1S/C15H17NO2S/c1-11-7-8-12(2)14(13(11)3)10-19(18)15-6-4-5-9-16(15)17/h4-9H,10H2,1-3H3
InChIKey
LJEPNISDEZZFJI-UHFFFAOYSA-N
Compound name
1-oxido-2-[(2,3,6-trimethylphenyl)methylsulfinyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

275.098 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 160.2
[M+Na]+ 298.08722 169.0
[M-H]- 274.09072 165.2
[M+NH4]+ 293.13182 175.1
[M+K]+ 314.06116 159.2
[M+H-H2O]+ 258.09526 157.4
[M+HCOO]- 320.09620 176.4
[M+CH3COO]- 334.11185 190.2
[M+Na-2H]- 296.07267 162.3
[M]+ 275.09745 161.1
[M]- 275.09855 161.1
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