CID 501215

Schembl7256951

Structural Information

Molecular Formula
C17H21NO2S
SMILES
CC(C)(C)C1=CC(=[N+](C=C1)[O-])SCC2=CC=C(C=C2)OC
InChI
InChI=1S/C17H21NO2S/c1-17(2,3)14-9-10-18(19)16(11-14)21-12-13-5-7-15(20-4)8-6-13/h5-11H,12H2,1-4H3
InChIKey
KQZKRRHHLPVOOZ-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

303.1293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13658 171.6
[M+Na]+ 326.11852 179.1
[M-H]- 302.12202 176.1
[M+NH4]+ 321.16312 185.3
[M+K]+ 342.09246 169.5
[M+H-H2O]+ 286.12656 168.5
[M+HCOO]- 348.12750 186.5
[M+CH3COO]- 362.14315 194.9
[M+Na-2H]- 324.10397 175.5
[M]+ 303.12875 173.4
[M]- 303.12985 173.4
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