CID 501098

62381-80-0

Structural Information

Molecular Formula
C12H10FNO3S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC(=CC=C2)F)[O-]
InChI
InChI=1S/C12H10FNO3S/c13-11-5-3-4-10(8-11)9-18(16,17)12-6-1-2-7-14(12)15/h1-8H,9H2
InChIKey
HVDRJJXPHWNBNY-UHFFFAOYSA-N
Compound name
2-[(3-fluorophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

267.03653 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.04381 154.4
[M+Na]+ 290.02575 163.5
[M-H]- 266.02925 158.0
[M+NH4]+ 285.07035 168.9
[M+K]+ 305.99969 153.8
[M+H-H2O]+ 250.03379 150.9
[M+HCOO]- 312.03473 170.4
[M+CH3COO]- 326.05038 182.3
[M+Na-2H]- 288.01120 161.0
[M]+ 267.03598 153.1
[M]- 267.03708 153.1
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