CID 501121

Schembl5953500

Structural Information

Molecular Formula
C12H9ClN2O5S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC(=C(C=C2)Cl)[N+](=O)[O-])[O-]
InChI
InChI=1S/C12H9ClN2O5S/c13-10-5-4-9(7-11(10)15(17)18)8-21(19,20)12-3-1-2-6-14(12)16/h1-7H,8H2
InChIKey
OWSRSELEDVCYPO-UHFFFAOYSA-N
Compound name
2-[(4-chloro-3-nitrophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

327.99207 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.99935 171.1
[M+Na]+ 350.98129 178.0
[M-H]- 326.98479 175.5
[M+NH4]+ 346.02589 182.2
[M+K]+ 366.95523 164.1
[M+H-H2O]+ 310.98933 173.1
[M+HCOO]- 372.99027 183.6
[M+CH3COO]- 387.00592 187.0
[M+Na-2H]- 348.96674 178.8
[M]+ 327.99152 170.7
[M]- 327.99262 170.7
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