CID 501074

60263-80-1

Structural Information

Molecular Formula
C14H15NO3S
SMILES
CC1=CC(=C(C=C1)C)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H15NO3S/c1-11-6-7-12(2)13(9-11)10-19(17,18)14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3
InChIKey
ODBZRVDFVMOCMZ-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

19
Patents

277.07727 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08455 160.9
[M+Na]+ 300.06649 169.9
[M-H]- 276.06999 165.9
[M+NH4]+ 295.11109 175.3
[M+K]+ 316.04043 160.3
[M+H-H2O]+ 260.07453 158.2
[M+HCOO]- 322.07547 177.2
[M+CH3COO]- 336.09112 186.7
[M+Na-2H]- 298.05194 166.4
[M]+ 277.07672 161.7
[M]- 277.07782 161.7
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