CID 501189

81167-79-5

Structural Information

Molecular Formula
C13H12ClNO3S
SMILES
CC1=CC(=[N+](C=C1)[O-])S(=O)(=O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClNO3S/c1-10-6-7-15(16)13(8-10)19(17,18)9-11-2-4-12(14)5-3-11/h2-8H,9H2,1H3
InChIKey
OKWZGRWLYLJIEN-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfonyl]-4-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.02264 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02992 162.8
[M+Na]+ 320.01186 172.5
[M-H]- 296.01536 167.7
[M+NH4]+ 315.05646 177.2
[M+K]+ 335.98580 161.8
[M+H-H2O]+ 280.01990 161.1
[M+HCOO]- 342.02084 174.8
[M+CH3COO]- 356.03649 187.5
[M+Na-2H]- 317.99731 168.2
[M]+ 297.02209 165.2
[M]- 297.02319 165.2
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