CID 501217

Schembl7253792

Structural Information

Molecular Formula
C14H14ClNO3S
SMILES
CC1=CC(=C(C=C1)C)CS(=O)(=O)C2=[N+](C(=CC=C2)Cl)[O-]
InChI
InChI=1S/C14H14ClNO3S/c1-10-6-7-11(2)12(8-10)9-20(18,19)14-5-3-4-13(15)16(14)17/h3-8H,9H2,1-2H3
InChIKey
FMAAREHRVRERJS-UHFFFAOYSA-N
Compound name
2-chloro-6-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

311.0383 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.04558 166.9
[M+Na]+ 334.02752 176.9
[M-H]- 310.03102 171.9
[M+NH4]+ 329.07212 181.0
[M+K]+ 350.00146 166.1
[M+H-H2O]+ 294.03556 165.2
[M+HCOO]- 356.03650 178.5
[M+CH3COO]- 370.05215 191.6
[M+Na-2H]- 332.01297 171.2
[M]+ 311.03775 170.0
[M]- 311.03885 170.0
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