CID 501109

1-oxido-2-[(2,3,6-trichloro-4-nitro-phenyl)methylsulfonyl]pyridin-1-ium

Structural Information

Molecular Formula
C12H7Cl3N2O5S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=C(C=C(C(=C2Cl)Cl)[N+](=O)[O-])Cl)[O-]
InChI
InChI=1S/C12H7Cl3N2O5S/c13-8-5-9(17(19)20)12(15)11(14)7(8)6-23(21,22)10-3-1-2-4-16(10)18/h1-5H,6H2
InChIKey
OVZMEKWGKLOQAP-UHFFFAOYSA-N
Compound name
1-oxido-2-[(2,3,6-trichloro-4-nitrophenyl)methylsulfonyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.91412 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.92140 183.8
[M+Na]+ 418.90334 190.5
[M-H]- 394.90684 186.2
[M+NH4]+ 413.94794 192.8
[M+K]+ 434.87728 177.0
[M+H-H2O]+ 378.91138 187.6
[M+HCOO]- 440.91232 185.8
[M+CH3COO]- 454.92797 198.7
[M+Na-2H]- 416.88879 187.9
[M]+ 395.91357 185.2
[M]- 395.91467 185.2
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

No patent data available for this compound.