CID 501229

Schembl7253582

Structural Information

Molecular Formula
C14H13Cl2NO3S
SMILES
CC1=CC(=C(C=C1)C)C(S(=O)(=O)C2=C(C=CC=[N+]2[O-])Cl)Cl
InChI
InChI=1S/C14H13Cl2NO3S/c1-9-5-6-10(2)11(8-9)13(16)21(19,20)14-12(15)4-3-7-17(14)18/h3-8,13H,1-2H3
InChIKey
RXHKYDITSDWNLV-UHFFFAOYSA-N
Compound name
3-chloro-2-[chloro-(2,5-dimethylphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

344.99933 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.00661 170.9
[M+Na]+ 367.98855 180.3
[M-H]- 343.99205 175.2
[M+NH4]+ 363.03315 183.9
[M+K]+ 383.96249 169.5
[M+H-H2O]+ 327.99659 170.1
[M+HCOO]- 389.99753 176.5
[M+CH3COO]- 404.01318 196.8
[M+Na-2H]- 365.97400 173.6
[M]+ 344.99878 174.6
[M]- 344.99988 174.6
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