CID 501150

Schembl5952751

Structural Information

Molecular Formula
C21H29NO3S
SMILES
CCCCCCCC(C1=C(C=CC(=C1)C)C)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C21H29NO3S/c1-4-5-6-7-8-11-20(19-16-17(2)13-14-18(19)3)26(24,25)21-12-9-10-15-22(21)23/h9-10,12-16,20H,4-8,11H2,1-3H3
InChIKey
FWCIAKGQQGGJNZ-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)octylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

375.18683 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.19411 191.9
[M+Na]+ 398.17605 197.3
[M-H]- 374.17955 195.5
[M+NH4]+ 393.22065 202.2
[M+K]+ 414.14999 186.7
[M+H-H2O]+ 358.18409 187.9
[M+HCOO]- 420.18503 204.8
[M+CH3COO]- 434.20068 208.3
[M+Na-2H]- 396.16150 193.0
[M]+ 375.18628 194.4
[M]- 375.18738 194.4
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