CID 501191

Schembl5953000

Structural Information

Molecular Formula
C15H16ClNO3S
SMILES
CC1=CC(=C(C=C1)C)C(S(=O)(=O)C2=[N+](C=CC(=C2)C)[O-])Cl
InChI
InChI=1S/C15H16ClNO3S/c1-10-4-5-12(3)13(8-10)15(16)21(19,20)14-9-11(2)6-7-17(14)18/h4-9,15H,1-3H3
InChIKey
XZDAYQHJCHXUCP-UHFFFAOYSA-N
Compound name
2-[chloro-(2,5-dimethylphenyl)methyl]sulfonyl-4-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

325.05396 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06124 169.7
[M+Na]+ 348.04318 178.9
[M-H]- 324.04668 174.7
[M+NH4]+ 343.08778 183.2
[M+K]+ 364.01712 168.5
[M+H-H2O]+ 308.05122 168.0
[M+HCOO]- 370.05216 180.0
[M+CH3COO]- 384.06781 195.3
[M+Na-2H]- 346.02863 172.7
[M]+ 325.05341 172.7
[M]- 325.05451 172.7
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