CID 501094

60264-24-6

Structural Information

Molecular Formula
C14H15NO4S
SMILES
CC1=CC(=C(C=C1)OC)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H15NO4S/c1-11-6-7-13(19-2)12(9-11)10-20(17,18)14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3
InChIKey
HKMIXSXBUSJGCO-UHFFFAOYSA-N
Compound name
2-[(2-methoxy-5-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

293.07217 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07945 164.7
[M+Na]+ 316.06139 173.4
[M-H]- 292.06489 169.7
[M+NH4]+ 311.10599 178.3
[M+K]+ 332.03533 164.3
[M+H-H2O]+ 276.06943 161.7
[M+HCOO]- 338.07037 181.2
[M+CH3COO]- 352.08602 188.8
[M+Na-2H]- 314.04684 170.5
[M]+ 293.07162 166.8
[M]- 293.07272 166.8
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