CID 501107

Jpl-32

Structural Information

Molecular Formula
C12H6Cl5NO3S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)[O-]
InChI
InChI=1S/C12H6Cl5NO3S/c13-8-6(9(14)11(16)12(17)10(8)15)5-22(20,21)7-3-1-2-4-18(7)19/h1-4H,5H2
InChIKey
BSBYBBFFYJHYON-UHFFFAOYSA-N
Compound name
1-oxido-2-[(2,3,4,5,6-pentachlorophenyl)methylsulfonyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

418.8511 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.85838 184.3
[M+Na]+ 441.84032 192.5
[M-H]- 417.84382 183.8
[M+NH4]+ 436.88492 193.4
[M+K]+ 457.81426 183.9
[M+H-H2O]+ 401.84836 184.8
[M+HCOO]- 463.84930 174.9
[M+CH3COO]- 477.86495 209.1
[M+Na-2H]- 439.82577 182.7
[M]+ 418.85055 185.2
[M]- 418.85165 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

literature stripe

Patent stripe

patents stripe